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

C14H18N2OS — CID 800118

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2OS/c1-9(2)7-13(17)16-14-11(8-15)10-5-3-4-6-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyDWHGCYTUJJWHCM-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.48
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide (PubChem CID 800118) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide
PubChem CID800118
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H18N2OS/c1-9(2)7-13(17)16-14-11(8-15)10-5-3-4-6-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyDWHGCYTUJJWHCM-UHFFFAOYSA-N
XLogP3.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-methylbutanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide (CID 800118) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide?
The InChIKey is DWHGCYTUJJWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)7-13(17)16-14-11(8-15)10-5-3-4-6-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylbutanamide has a molecular weight of 262.38 g/mol, XLogP of 3.48, 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)-3-methylbutanamide is sourced from PubChem (CID 800118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).