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

C16H10Cl2N2O3S — CID 1124678

IUPAC3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10Cl2N2O3S/c1-8-5-6-9(7-11(8)20(22)23)19-16(21)15-14(18)13-10(17)3-2-4-12(13)24-15/h2-7H,1H3,(H,19,21)
InChIKeyQIRPVBJYLFIVEO-UHFFFAOYSA-N
MW381.24 g/mol
LogP5.68
Rot. Bonds3

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

3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 1124678) has the molecular formula C16H10Cl2N2O3S and a molecular weight of 381.24 g/mol. Its IUPAC name is 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID1124678
Molecular FormulaC16H10Cl2N2O3S
Molecular Weight381.24 g/mol
Exact Mass379.98
IUPAC Name3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10Cl2N2O3S/c1-8-5-6-9(7-11(8)20(22)23)19-16(21)15-14(18)13-10(17)3-2-4-12(13)24-15/h2-7H,1H3,(H,19,21)
InChIKeyQIRPVBJYLFIVEO-UHFFFAOYSA-N
XLogP5.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.24
LogP ≤ 55.68
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'}

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Related Compounds

3,4-dichloro-N-(2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2933416
3,4-dichloro-N-(3-iodophenyl)-1-benzothiophene-2-carboxamide
CID 1124680
3,4-dichloro-N-(3-ethylphenyl)-1-benzothiophene-2-carboxamide
CID 997805
3,4-dichloro-N-(2,4-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 987829
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
3,4-dichloro-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 896662
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
3,4-dichloro-N-(4-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 4676424
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
2-chloro-4-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 26576304

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 1124678) is 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QIRPVBJYLFIVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3S/c1-8-5-6-9(7-11(8)20(22)23)19-16(21)15-14(18)13-10(17)3-2-4-12(13)24-15/h2-7H,1H3,(H,19,21).
What are the key properties of 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 381.24 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1124678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).