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Oprea1_061278,,, :Molecular Weight409.49802 [g/mol]Molecular Formula

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摘 要:Oprea1_061278,,, :Molecular Weight409.49802 [g/mol]Molecular FormulaC23H23NO4SXLogP5.2H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count8Tautomer Count4Exact Mass409.134779MonoIsotopic Mass409.134779Topological Polar Surface Area64.6Heavy Atom Count
[Synonyms]
Oprea1_061278


Properties Computed from Structure:Molecular Weight409.49802 [g/mol]Molecular FormulaC23H23NO4SXLogP5.2H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count8Tautomer Count4Exact Mass409.134779MonoIsotopic Mass409.134779Topological Polar Surface Area64.6Heavy Atom Count29Formal Charge0Complexity551Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)COC3=CC(=C(C=C3)C)C
InChI: InChI=1/C23H23NO4S/c1-4-27-23(26)19-13-20(17-8-6-5-7-9-17)29-22(19)24-21
(25)14-28-18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,24,25)/f/h24H


Compound Info:CID: 1651449  Create Date: 2005-07-12

Similar Compounds: 2475 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 2 Links
   ChemBank ( 1 )
SID: 47559076 - External ID: Oprea1_061278
   DiscoveryGate ( 1 )
SID: 9682805 - External ID: 1651449

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 32518075 - External ID: 1318278

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 7578949 - External ID: 6862752

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1651449Molecular Weight409.49802 [g/mol]Molecular FormulaC23H23NO4SXLogP5.2H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
Oprea1_061278,,,   :Molecular Weight409.49802 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight409.49802 [g/mol]
Molecular FormulaC23H23NO4S
XLogP5.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count4
Exact Mass409.134779
MonoIsotopic Mass409.134779
Topological Polar Surface Area64.6
Heavy Atom Count29
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)COC3=CC(=C(C=C3)C)C
InChI: InChI=1/C23H23NO4S/c1-4-27-23(26)19-13-20(17-8-6-5-7-9-17)29-22(19)24-21
(25)14-28-18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,24,25)/f/h24H

 
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