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Oprea1_381054,ZINC00924543,ASN 03222376, 6,,7-dimethyl-1-[2-(4-methylp

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摘 要:Oprea1_381054,ZINC00924543,ASN 03222376, 6,,7-dimethyl-1-[2-(4-methylphenyl)-2-oxoethyl]-5-thiophen-2-yl-3H-thieno,[3,2-f][1,4]diazepin-2-one,Canonical SMILES: CC1=CC=C(C=C1)C(=O)CN2C(=O)CN=C(C3=C2SC(=C3C)C)C4=CC=CS4,InChI: InChI=1/C22H20N2O2S2/c1-13
[Synonyms]
Oprea1_381054
ZINC00924543
ASN 03222376

[Structure]
Oprea1_381054,ZINC00924543,ASN 03222376, 6,,7-dimethyl-1-[2-(4-methylp

[ Properties Computed from Structure]
Molecular Weight408.5364 [g/mol]
Molecular FormulaC22H20N2O2S2
XLogP2.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass408.096619
MonoIsotopic Mass408.096619
Topological Polar Surface Area49.7
Heavy Atom Count28
Formal Charge0
Complexity644
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: 6,
7-dimethyl-1-[2-(4-methylphenyl)-2-oxoethyl]-5-thiophen-2-yl-3H-thieno
[3,2-f][1,4]diazepin-2-one
Canonical SMILES: CC1=CC=C(C=C1)C(=O)CN2C(=O)CN=C(C3=C2SC(=C3C)C)C4=CC=CS4
InChI: InChI=1/C22H20N2O2S2/c1-13-6-8-16(9-7-13)17(25)12-24-19(26)11-23-21(18-
5-4-10-27-18)20-14(2)15(3)28-22(20)24/h4-10H,11-12H2,1-3H3

 
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