N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C13H16N2OS — CID 657966

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H16N2OS/c1-2-5-12(16)15-13-10(8-14)9-6-3-4-7-11(9)17-13/h2-7H2,1H3,(H,15,16)
InChIKeyKLLJJRPAXNCRMB-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.24
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 657966) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID657966
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H16N2OS/c1-2-5-12(16)15-13-10(8-14)9-6-3-4-7-11(9)17-13/h2-7H2,1H3,(H,15,16)
InChIKeyKLLJJRPAXNCRMB-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hGCGR antagonist
CID 619101
2-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 676904
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 676715
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 684674
N-(3-cyano-4,5-dimethylthiophen-2-yl)butanamide
CID 3160709
4-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 645308
N-(3-cyano-4,5-dimethyl-2-thienyl)cyclopentanecarboxamide
CID 903195
N-(3-cyano-5-methyl-4-phenylthien-2-yl)cyclohexanecarboxamide
CID 1225338
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide
CID 4613462
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
CID 694422

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 657966) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CCCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is KLLJJRPAXNCRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-5-12(16)15-13-10(8-14)9-6-3-4-7-11(9)17-13/h2-7H2,1H3,(H,15,16).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 248.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 657966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).