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ZINC03480380 N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-ca

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摘 要:ZINC03480380 N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide,Canonical SMILES: C1CCC2=C(C1)C=C(S2)C(=O)NCC3=CC=CC=C3,InChI: InChI=1/C16H17NOS/c18-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13),19-15/h1-3,6-7,10H,4-5,8-9,11H2,(H,1
[Synonyms]
ZINC03480380
[Structure]
ZINC03480380 N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-ca

[ Properties Computed from Structure]
Molecular Weight271.37728 [g/mol]
Molecular FormulaC16H17NOS
XLogP2.5
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count2
Exact Mass271.103085
MonoIsotopic Mass271.103085
Topological Polar Surface Area29.1
Heavy Atom Count19
Formal Charge0
Complexity314
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-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Canonical SMILES: C1CCC2=C(C1)C=C(S2)C(=O)NCC3=CC=CC=C3
InChI: InChI=1/C16H17NOS/c18-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)
19-15/h1-3,6-7,10H,4-5,8-9,11H2,(H,17,18)/f/h17H

 
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