(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H19N3O2S2 — CID 95261909

IUPAC(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1sc3c(c1C#N)CCCC3)CS2
InChIInChI=1S/C17H19N3O2S2/c1-17-7-6-14(21)20(17)12(9-23-17)15(22)19-16-11(8-18)10-4-2-3-5-13(10)24-16/h12H,2-7,9H2,1H3,(H,19,22)/t12-,17-/m1/s1
InChIKeyLQABPRWILCYERQ-SJKOYZFVSA-N
MW361.49 g/mol
LogP2.89
Rot. Bonds2

About (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 95261909) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID95261909
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1sc3c(c1C#N)CCCC3)CS2
InChIInChI=1S/C17H19N3O2S2/c1-17-7-6-14(21)20(17)12(9-23-17)15(22)19-16-11(8-18)10-4-2-3-5-13(10)24-16/h12H,2-7,9H2,1H3,(H,19,22)/t12-,17-/m1/s1
InChIKeyLQABPRWILCYERQ-SJKOYZFVSA-N
XLogP2.89
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55371008
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 52530135
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
(3R,7aS)-N-(4-carbamoylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8884778
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 95261909) is (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1sc3c(c1C#N)CCCC3)CS2.
What is the InChIKey of (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is LQABPRWILCYERQ-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-17-7-6-14(21)20(17)12(9-23-17)15(22)19-16-11(8-18)10-4-2-3-5-13(10)24-16/h12H,2-7,9H2,1H3,(H,19,22)/t12-,17-/m1/s1.
What are the key properties of (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 95261909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).