3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide

C16H11ClN2O3S — CID 2932756

IUPAC3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C16H11ClN2O3S/c1-9-2-7-12-13(8-9)23-15(14(12)17)16(20)18-10-3-5-11(6-4-10)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyYQWDGAFGIZWODC-UHFFFAOYSA-N
MW346.80 g/mol
LogP5.02
Rot. Bonds3

About 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 2932756) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID2932756
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C16H11ClN2O3S/c1-9-2-7-12-13(8-9)23-15(14(12)17)16(20)18-10-3-5-11(6-4-10)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyYQWDGAFGIZWODC-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'}

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Related Compounds

3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 45018417
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 3496702
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 2932756) is 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YQWDGAFGIZWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c1-9-2-7-12-13(8-9)23-15(14(12)17)16(20)18-10-3-5-11(6-4-10)19(21)22/h2-8H,1H3,(H,18,20).
What are the key properties of 3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(4-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-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2932756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).