N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide

C18H20N3OS+ — CID 8827123

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1
InChIInChI=1S/C18H19N3OS/c1-12-5-7-21(8-6-12)11-17(22)20-18-15(10-19)14-4-3-13(2)9-16(14)23-18/h5-8,13H,3-4,9,11H2,1-2H3/p+1/t13-/m1/s1
InChIKeyRJFPDPTWNLPXTP-CYBMUJFWSA-O
MW326.44 g/mol
LogP2.98
Rot. Bonds3

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 8827123) has the molecular formula C18H20N3OS+ and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
PubChem CID8827123
Molecular FormulaC18H20N3OS+
Molecular Weight326.44 g/mol
Exact Mass326.13
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1
InChIInChI=1S/C18H19N3OS/c1-12-5-7-21(8-6-12)11-17(22)20-18-15(10-19)14-4-3-13(2)9-16(14)23-18/h5-8,13H,3-4,9,11H2,1-2H3/p+1/t13-/m1/s1
InChIKeyRJFPDPTWNLPXTP-CYBMUJFWSA-O
XLogP2.98
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831701
propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8827280
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
CID 8861285
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222177
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (CID 8827123) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is RJFPDPTWNLPXTP-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-12-5-7-21(8-6-12)11-17(22)20-18-15(10-19)14-4-3-13(2)9-16(14)23-18/h5-8,13H,3-4,9,11H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 326.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8827123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).