3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide

C16H10ClFN2O4S — CID 16959985

IUPAC3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O4S/c1-24-12-5-3-9(20(22)23)7-11(12)19-16(21)15-14(17)10-4-2-8(18)6-13(10)25-15/h2-7H,1H3,(H,19,21)
InChIKeyZEUCPNWZVGCURV-UHFFFAOYSA-N
MW380.78 g/mol
LogP4.86
Rot. Bonds4

About 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 16959985) has the molecular formula C16H10ClFN2O4S and a molecular weight of 380.78 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID16959985
Molecular FormulaC16H10ClFN2O4S
Molecular Weight380.78 g/mol
Exact Mass380.00
IUPAC Name3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O4S/c1-24-12-5-3-9(20(22)23)7-11(12)19-16(21)15-14(17)10-4-2-8(18)6-13(10)25-15/h2-7H,1H3,(H,19,21)
InChIKeyZEUCPNWZVGCURV-UHFFFAOYSA-N
XLogP4.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
2,5-dichloro-N-(2-methoxy-5-nitrophenyl)thiophene-3-carboxamide
CID 55374643
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
2-bromo-4-fluoro-N-(2-methoxy-5-nitrophenyl)benzamide
CID 16797089
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-2-carboxamide
CID 51160514
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
6-bromo-3-chloro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 988675
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 16959985) is 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZEUCPNWZVGCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O4S/c1-24-12-5-3-9(20(22)23)7-11(12)19-16(21)15-14(17)10-4-2-8(18)6-13(10)25-15/h2-7H,1H3,(H,19,21).
What are the key properties of 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 380.78 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16959985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).