4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C16H8Cl2N2O5S — CID 28669329

IUPAC4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)c1
InChIInChI=1S/C16H8Cl2N2O5S/c17-9-5-4-7(16(22)23)6-10(9)19-15(21)14-12(18)8-2-1-3-11(20(24)25)13(8)26-14/h1-6H,(H,19,21)(H,22,23)
InChIKeyLUUXYDWDBOFBTA-UHFFFAOYSA-N
MW411.22 g/mol
LogP5.07
Rot. Bonds4

About 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 28669329) has the molecular formula C16H8Cl2N2O5S and a molecular weight of 411.22 g/mol. Its IUPAC name is 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
PubChem CID28669329
Molecular FormulaC16H8Cl2N2O5S
Molecular Weight411.22 g/mol
Exact Mass409.95
IUPAC Name4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)c1
InChIInChI=1S/C16H8Cl2N2O5S/c17-9-5-4-7(16(22)23)6-10(9)19-15(21)14-12(18)8-2-1-3-11(20(24)25)13(8)26-14/h1-6H,(H,19,21)(H,22,23)
InChIKeyLUUXYDWDBOFBTA-UHFFFAOYSA-N
XLogP5.07
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.22
LogP ≤ 55.07
H-Bond Donors ≤ 52
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-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
CID 28669368
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 1302365
3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 95733493
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
3-chloro-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099133
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 159402190
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646
4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 29043252
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
CID 141008075

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 28669329) is 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)c1.
What is the InChIKey of 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is LUUXYDWDBOFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O5S/c17-9-5-4-7(16(22)23)6-10(9)19-15(21)14-12(18)8-2-1-3-11(20(24)25)13(8)26-14/h1-6H,(H,19,21)(H,22,23).
What are the key properties of 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 411.22 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28669329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).