N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide

C17H19N3O2S2 — CID 9120064

IUPACN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C17H19N3O2S2/c1-9-5-6-10-12(8-9)24-17(13(10)14(18)21)20-15(22)11-4-3-7-19-16(11)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,21)(H,20,22)/t9-/m0/s1
InChIKeyXRCZJMMESZAZOL-VIFPVBQESA-N
MW361.49 g/mol
LogP3.34
Rot. Bonds4

About N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide

N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 9120064) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID9120064
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C17H19N3O2S2/c1-9-5-6-10-12(8-9)24-17(13(10)14(18)21)20-15(22)11-4-3-7-19-16(11)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,21)(H,20,22)/t9-/m0/s1
InChIKeyXRCZJMMESZAZOL-VIFPVBQESA-N
XLogP3.34
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide with MolForge

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Related Compounds

(6R)-2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083348
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
6-methyl-2-[(3-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16833084
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 17065215
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1021494
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
2-[(2-ethylsulfonylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16822930
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4884881
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide (CID 9120064) is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is XRCZJMMESZAZOL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-9-5-6-10-12(8-9)24-17(13(10)14(18)21)20-15(22)11-4-3-7-19-16(11)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,21)(H,20,22)/t9-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 9120064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).