3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide

C12H9ClN2O3S — CID 831416

IUPAC3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C12H9ClN2O3S/c13-10-8-4-3-7(15(17)18)5-9(8)19-11(10)12(16)14-6-1-2-6/h3-6H,1-2H2,(H,14,16)
InChIKeyOIUDYFKPVUVMDF-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.36
Rot. Bonds3

About 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 831416) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID831416
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C12H9ClN2O3S/c13-10-8-4-3-7(15(17)18)5-9(8)19-11(10)12(16)14-6-1-2-6/h3-6H,1-2H2,(H,14,16)
InChIKeyOIUDYFKPVUVMDF-UHFFFAOYSA-N
XLogP3.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.36
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
3,6-dichloro-N-piperidin-4-yl-1-benzothiophene-2-carboxamide
CID 119389377
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 16959985
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 119458580
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
CID 1116784
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
3-chloro-6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 46419737
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide (CID 831416) is 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide is O=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is OIUDYFKPVUVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-10-8-4-3-7(15(17)18)5-9(8)19-11(10)12(16)14-6-1-2-6/h3-6H,1-2H2,(H,14,16).
What are the key properties of 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 296.74 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 831416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).