4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C16H9ClN2O7S — CID 15983100

IUPAC4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)cc1
InChIInChI=1S/C16H9ClN2O7S/c17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-6(2-4-7)16(23)24/h1-5,20-21H,(H,18,22)(H,23,24)
InChIKeyFJCPVOBRBLMXKC-UHFFFAOYSA-N
MW408.78 g/mol
LogP3.82
Rot. Bonds4

About 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid

4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 15983100) has the molecular formula C16H9ClN2O7S and a molecular weight of 408.78 g/mol. Its IUPAC name is 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
PubChem CID15983100
Molecular FormulaC16H9ClN2O7S
Molecular Weight408.78 g/mol
Exact Mass407.98
IUPAC Name4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)cc1
InChIInChI=1S/C16H9ClN2O7S/c17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-6(2-4-7)16(23)24/h1-5,20-21H,(H,18,22)(H,23,24)
InChIKeyFJCPVOBRBLMXKC-UHFFFAOYSA-N
XLogP3.82
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 159402190
propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate
CID 46884906
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
CID 28669368
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
2-chloro-7-nitro-1-benzothiophene-5,6-diol
CID 141328142
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 15983100) is 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2sc3c([N+](=O)[O-])c(O)c(O)cc3c2Cl)cc1.
What is the InChIKey of 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is FJCPVOBRBLMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O7S/c17-10-8-5-9(20)12(21)11(19(25)26)13(8)27-14(10)15(22)18-7-3-1-6(2-4-7)16(23)24/h1-5,20-21H,(H,18,22)(H,23,24).
What are the key properties of 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 408.78 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 15983100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).