N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide

C17H20N2O2S — CID 136537592

IUPACN-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide
SMILESCc1c(NC(=O)CCc2ccc(=O)[nH]c2)sc2c1CCCC2
InChIInChI=1S/C17H20N2O2S/c1-11-13-4-2-3-5-14(13)22-17(11)19-16(21)9-7-12-6-8-15(20)18-10-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyVAPIWGARZAIVOH-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.19
Rot. Bonds4

About N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide

N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide (PubChem CID 136537592) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide
PubChem CID136537592
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide
SMILESCc1c(NC(=O)CCc2ccc(=O)[nH]c2)sc2c1CCCC2
InChIInChI=1S/C17H20N2O2S/c1-11-13-4-2-3-5-14(13)22-17(11)19-16(21)9-7-12-6-8-15(20)18-10-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyVAPIWGARZAIVOH-UHFFFAOYSA-N
XLogP3.19
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859173
4-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 120563386
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 167929449
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
formaldehyde;2-methyl-1-(methylamino)propan-2-ol;N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 153377087
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404
N-methyl-2-(3-phenylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195556

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide?
The IUPAC name of N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide (CID 136537592) is N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide.
What is the SMILES notation for N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide?
The canonical SMILES for N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide is Cc1c(NC(=O)CCc2ccc(=O)[nH]c2)sc2c1CCCC2.
What is the InChIKey of N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide?
The InChIKey is VAPIWGARZAIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-13-4-2-3-5-14(13)22-17(11)19-16(21)9-7-12-6-8-15(20)18-10-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide?
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide has a molecular weight of 316.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(6-oxo-1H-pyridin-3-yl)propanamide is sourced from PubChem (CID 136537592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).