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Oprea1_594655,ASN 03223556, 5-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-

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摘 要:Oprea1_594655,ASN 03223556, 5-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,,9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one,Canonical SMILES: COC1=CC=C(C=C1)C(=O)CN2C(=O)CN=C(C3=C2SC4=C3CCCC4)C5=CC=C(C=C5)Cl,InChI: InChI=1/C26H2
[Synonyms]
Oprea1_594655
ASN 03223556

[Structure]
Oprea1_594655,ASN 03223556, 5-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-

[ Properties Computed from Structure]
Molecular Weight478.99042 [g/mol]
Molecular FormulaC26H23ClN2O3S
XLogP3.9
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass478.111791
MonoIsotopic Mass478.111791
Topological Polar Surface Area59
Heavy Atom Count33
Formal Charge0
Complexity761
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: 5-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,
9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one
Canonical SMILES: COC1=CC=C(C=C1)C(=O)CN2C(=O)CN=C(C3=C2SC4=C3CCCC4)C5=CC=C(C=C5)Cl
InChI: InChI=1/C26H23ClN2O3S/c1-32-19-12-8-16(9-13-19)21(30)15-29-23(31)14-28-
25(17-6-10-18(27)11-7-17)24-20-4-2-3-5-22(20)33-26(24)29/h6-13H,2-5,
14-15H2,1H3

 
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