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

C20H21NOS — CID 110496960

IUPAC3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C20H21NOS/c1-3-12-21-20(22)19-17(13-15-10-8-14(2)9-11-15)16-6-4-5-7-18(16)23-19/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPLDHBLWNXSQZFK-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.94
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 110496960) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
PubChem CID110496960
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C20H21NOS/c1-3-12-21-20(22)19-17(13-15-10-8-14(2)9-11-15)16-6-4-5-7-18(16)23-19/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyPLDHBLWNXSQZFK-UHFFFAOYSA-N
XLogP4.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 110497025
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110497011
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-ethyl-3-[(4-methylphenyl)methyl]-N-phenyl-1-benzothiophene-2-carboxamide
CID 110498472
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,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 110498452

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide (CID 110496960) is 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide is CCCNC(=O)c1sc2ccccc2c1Cc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is PLDHBLWNXSQZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-3-12-21-20(22)19-17(13-15-10-8-14(2)9-11-15)16-6-4-5-7-18(16)23-19/h4-11H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide?
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110496960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).