3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide

C17H13ClN2O3S — CID 1008272

IUPAC3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cc1C
InChIInChI=1S/C17H13ClN2O3S/c1-9-3-4-11(7-10(9)2)19-17(21)16-15(18)13-6-5-12(20(22)23)8-14(13)24-16/h3-8H,1-2H3,(H,19,21)
InChIKeyDRWZBDJNDGEOLY-UHFFFAOYSA-N
MW360.82 g/mol
LogP5.33
Rot. Bonds3

About 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 1008272) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID1008272
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cc1C
InChIInChI=1S/C17H13ClN2O3S/c1-9-3-4-11(7-10(9)2)19-17(21)16-15(18)13-6-5-12(20(22)23)8-14(13)24-16/h3-8H,1-2H3,(H,19,21)
InChIKeyDRWZBDJNDGEOLY-UHFFFAOYSA-N
XLogP5.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.82
LogP ≤ 55.33
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-(3,4-dimethylphenyl)-6-nitro-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-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 16959985
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
CID 2971544
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 1124678
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 45018417
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide (CID 1008272) is 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cc1C.
What is the InChIKey of 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is DRWZBDJNDGEOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-3-4-11(7-10(9)2)19-17(21)16-15(18)13-6-5-12(20(22)23)8-14(13)24-16/h3-8H,1-2H3,(H,19,21).
What are the key properties of 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).