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

C16H11ClN2O4S — CID 607020

IUPAC3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN2O4S/c1-23-9-6-7-11(12(8-9)19(21)22)18-16(20)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3,(H,18,20)
InChIKeySHAJWIQWGLOVMC-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.72
Rot. Bonds4

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

3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 607020) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID607020
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN2O4S/c1-23-9-6-7-11(12(8-9)19(21)22)18-16(20)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3,(H,18,20)
InChIKeySHAJWIQWGLOVMC-UHFFFAOYSA-N
XLogP4.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.72
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

(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748271
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
N-(4-methoxy-2-nitrophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 118986402
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 19242142
3-chloro-N-(2-cyanophenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 675783
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-methoxy-N-(4-methoxy-2-nitrophenyl)naphthalene-2-carboxamide
CID 3539530

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 607020) is 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SHAJWIQWGLOVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c1-23-9-6-7-11(12(8-9)19(21)22)18-16(20)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3,(H,18,20).
What are the key properties of 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 362.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 607020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).