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

C25H30N2OS — CID 110497025

IUPAC3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)NCCCCN3CCCC3)sc3ccccc23)cc1
InChIInChI=1S/C25H30N2OS/c1-19-10-12-20(13-11-19)18-22-21-8-2-3-9-23(21)29-24(22)25(28)26-14-4-5-15-27-16-6-7-17-27/h2-3,8-13H,4-7,14-18H2,1H3,(H,26,28)
InChIKeyDTSKAXVKXFTOIM-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.41
Rot. Bonds8

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

3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 110497025) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID110497025
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)NCCCCN3CCCC3)sc3ccccc23)cc1
InChIInChI=1S/C25H30N2OS/c1-19-10-12-20(13-11-19)18-22-21-8-2-3-9-23(21)29-24(22)25(28)26-14-4-5-15-27-16-6-7-17-27/h2-3,8-13H,4-7,14-18H2,1H3,(H,26,28)
InChIKeyDTSKAXVKXFTOIM-UHFFFAOYSA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-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
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110497011
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
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
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
CID 110498474

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide (CID 110497025) is 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)NCCCCN3CCCC3)sc3ccccc23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DTSKAXVKXFTOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-19-10-12-20(13-11-19)18-22-21-8-2-3-9-23(21)29-24(22)25(28)26-14-4-5-15-27-16-6-7-17-27/h2-3,8-13H,4-7,14-18H2,1H3,(H,26,28).
What are the key properties of 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide?
3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 406.60 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110497025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).