3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide

C16H11ClN2O4S — CID 19225687

IUPAC3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c2c1
InChIInChI=1S/C16H11ClN2O4S/c1-23-11-6-7-13-12(8-11)14(17)15(24-13)16(20)18-9-2-4-10(5-3-9)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyDLCYIRLOSLSDCG-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.72
Rot. Bonds4

About 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide

3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 19225687) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
PubChem CID19225687
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c2c1
InChIInChI=1S/C16H11ClN2O4S/c1-23-11-6-7-13-12(8-11)14(17)15(24-13)16(20)18-9-2-4-10(5-3-9)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyDLCYIRLOSLSDCG-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

N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide (CID 19225687) is 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c2c1.
What is the InChIKey of 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DLCYIRLOSLSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c1-23-11-6-7-13-12(8-11)14(17)15(24-13)16(20)18-9-2-4-10(5-3-9)19(21)22/h2-8H,1H3,(H,18,20).
What are the key properties of 3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-5-methoxy-N-(4-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-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19225687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).