4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid

C26H22N2O6S2 — CID 167476539

IUPAC4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc2ccc(SNc3ccc(C(=O)O)cc3OC)cc2c1
InChIInChI=1S/C26H22N2O6S2/c1-33-23-13-16(25(29)30)5-9-21(23)27-35-19-7-3-15-4-8-20(12-18(15)11-19)36-28-22-10-6-17(26(31)32)14-24(22)34-2/h3-14,27-28H,1-2H3,(H,29,30)(H,31,32)
InChIKeyUEJMSVMJQWNTOE-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.49
Rot. Bonds10

About 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476539) has the molecular formula C26H22N2O6S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476539
Molecular FormulaC26H22N2O6S2
Molecular Weight522.60 g/mol
Exact Mass522.09
IUPAC Name4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc2ccc(SNc3ccc(C(=O)O)cc3OC)cc2c1
InChIInChI=1S/C26H22N2O6S2/c1-33-23-13-16(25(29)30)5-9-21(23)27-35-19-7-3-15-4-8-20(12-18(15)11-19)36-28-22-10-6-17(26(31)32)14-24(22)34-2/h3-14,27-28H,1-2H3,(H,29,30)(H,31,32)
InChIKeyUEJMSVMJQWNTOE-UHFFFAOYSA-N
XLogP6.49
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
CID 167475303
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
CID 167476153
methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
CID 167476050
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
CID 176970364
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475705
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167476539) is 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1ccc2ccc(SNc3ccc(C(=O)O)cc3OC)cc2c1.
What is the InChIKey of 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is UEJMSVMJQWNTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S2/c1-33-23-13-16(25(29)30)5-9-21(23)27-35-19-7-3-15-4-8-20(12-18(15)11-19)36-28-22-10-6-17(26(31)32)14-24(22)34-2/h3-14,27-28H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 522.60 g/mol, XLogP of 6.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).