3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C21H23ClN2OS — CID 2796766

IUPAC3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H23ClN2OS/c1-14(2)24(13-15-9-11-16(12-10-15)23(3)4)21(25)20-19(22)17-7-5-6-8-18(17)26-20/h5-12,14H,13H2,1-4H3
InChIKeyHPXSDRBBPIAYPH-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.67
Rot. Bonds5

About 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 2796766) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID2796766
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H23ClN2OS/c1-14(2)24(13-15-9-11-16(12-10-15)23(3)4)21(25)20-19(22)17-7-5-6-8-18(17)26-20/h5-12,14H,13H2,1-4H3
InChIKeyHPXSDRBBPIAYPH-UHFFFAOYSA-N
XLogP5.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 2796766) is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is HPXSDRBBPIAYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-14(2)24(13-15-9-11-16(12-10-15)23(3)4)21(25)20-19(22)17-7-5-6-8-18(17)26-20/h5-12,14H,13H2,1-4H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 386.95 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2796766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).