3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide

C16H11ClN2O3S — CID 675923

IUPAC3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O3S/c1-9-6-7-10(8-12(9)19(21)22)18-16(20)15-14(17)11-4-2-3-5-13(11)23-15/h2-8H,1H3,(H,18,20)
InChIKeyAUSPPYVTMDSQME-UHFFFAOYSA-N
MW346.80 g/mol
LogP5.02
Rot. Bonds3

About 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 675923) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID675923
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O3S/c1-9-6-7-10(8-12(9)19(21)22)18-16(20)15-14(17)11-4-2-3-5-13(11)23-15/h2-8H,1H3,(H,18,20)
InChIKeyAUSPPYVTMDSQME-UHFFFAOYSA-N
XLogP5.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-(4-methyl-3-nitrophenyl)-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-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 675923) is 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is AUSPPYVTMDSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c1-9-6-7-10(8-12(9)19(21)22)18-16(20)15-14(17)11-4-2-3-5-13(11)23-15/h2-8H,1H3,(H,18,20).
What are the key properties of 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 346.80 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 675923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).