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N-[(6R)-3-carbamoyl-6-methyl-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl

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摘 要: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-phenylthieno[4,,5-d]pyrazole-5-carboxamide,Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)N(N=C4C)C5=CC=CC=C5,Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC(=C2C
[Synonyms]

[Structure]
 N-[(6R)-3-carbamoyl-6-methyl-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl

[ Properties Computed from Structure]
Molecular Weight450.57638 [g/mol]
Molecular FormulaC23H22N4O2S2
XLogP3.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count7
Exact Mass450.118417
MonoIsotopic Mass450.118417
Topological Polar Surface Area90
Heavy Atom Count31
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(6R)-3-carbamoyl-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-phenylthieno[4,
5-d]pyrazole-5-carboxamide
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)N(N=C4C)C5=CC=CC=C5
Isomeric SMILES: C[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)N(N=C4C)C5=CC=CC=C5
InChI: InChI=1/C23H22N4O2S2/c1-12-8-9-15-17(10-12)30-22(19(15)20(24)28)25-21
(29)18-11-16-13(2)26-27(23(16)31-18)14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,
1-2H3,(H2,24,28)(H,25,29)/t12-/m1/s1/f/h25H,24H2

 
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