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Oprea1_333894,Oprea1_336524,MLS000689093,ZINC00932283,ASN 04455511,SMR

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摘 要:Oprea1_333894,Oprea1_336524,MLS000689093,ZINC00932283,ASN 04455511,SMR000283143, 2-[1-(3,,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl),acetamide,Canonical SMILES: COC1=CC(=CC(=C1)N2C(=NN=N2)SCC(=O)NCC3=CC=CS3)OC,InChI: InChI=1/C16
[Synonyms]
Oprea1_333894
Oprea1_336524
MLS000689093
ZINC00932283
ASN 04455511
SMR000283143

[Structure]
Oprea1_333894,Oprea1_336524,MLS000689093,ZINC00932283,ASN 04455511,SMR

[ Properties Computed from Structure]
Molecular Weight391.46788 [g/mol]
Molecular FormulaC16H17N5O3S2
XLogP0.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass391.077281
MonoIsotopic Mass391.077281
Topological Polar Surface Area91.2
Heavy Atom Count26
Formal Charge0
Complexity450
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: 2-[1-(3,
5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)
acetamide
Canonical SMILES: COC1=CC(=CC(=C1)N2C(=NN=N2)SCC(=O)NCC3=CC=CS3)OC
InChI: InChI=1/C16H17N5O3S2/c1-23-12-6-11(7-13(8-12)24-2)21-16(18-19-20-21)26-
10-15(22)17-9-14-4-3-5-25-14/h3-8H,9-10H2,1-2H3,(H,17,22)/f/h17H

 
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