N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C21H23NO2S — CID 110497011

IUPACN-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C21H23NO2S/c1-3-16(13-23)22-21(24)20-18(12-15-10-8-14(2)9-11-15)17-6-4-5-7-19(17)25-20/h4-11,16,23H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyQELZKXSQGDATKD-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.30
Rot. Bonds6

About N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110497011) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110497011
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC NameN-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C21H23NO2S/c1-3-16(13-23)22-21(24)20-18(12-15-10-8-14(2)9-11-15)17-6-4-5-7-19(17)25-20/h4-11,16,23H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyQELZKXSQGDATKD-UHFFFAOYSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide 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

3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 110497025
N-(4-bromo-3-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500748
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110497011) is N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCC(CO)NC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QELZKXSQGDATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-3-16(13-23)22-21(24)20-18(12-15-10-8-14(2)9-11-15)17-6-4-5-7-19(17)25-20/h4-11,16,23H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110497011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).