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STK010007,ZINC00881464,BAS 02818517, N-[4-[(3,,4-dimethylbenzoyl)carba

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摘 要:STK010007,ZINC00881464,BAS 02818517, N-[4-[(3,,4-dimethylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide,Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CS3)C,InChI: InChI=1/C21H19N3O2S2/c1-13-5-6-15(12-14(13)2)19(25)2
[Synonyms]
STK010007
ZINC00881464
BAS 02818517

[Structure]
STK010007,ZINC00881464,BAS 02818517, N-[4-[(3,,4-dimethylbenzoyl)carba

[ Properties Computed from Structure]
Molecular Weight409.52446 [g/mol]
Molecular FormulaC21H19N3O2S2
XLogP3.6
H-Bond Donor3
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count10
Exact Mass409.091868
MonoIsotopic Mass409.091868
Topological Polar Surface Area70.2
Heavy Atom Count28
Formal Charge0
Complexity578
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: N-[4-[(3,
4-dimethylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CS3)C
InChI: InChI=1/C21H19N3O2S2/c1-13-5-6-15(12-14(13)2)19(25)24-21(27)23-17-9-7-16
(8-10-17)22-20(26)18-4-3-11-28-18/h3-12H,1-2H3,(H,22,26)(H2,23,24,25,
27)/f/h22-24H

 
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