2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid

C14H12N2O4S — CID 22061775

IUPAC2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C14H12N2O4S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyGFZJJWXJOMETDS-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.40
Rot. Bonds4

About 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 22061775) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
PubChem CID22061775
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C14H12N2O4S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyGFZJJWXJOMETDS-UHFFFAOYSA-N
XLogP2.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 60987603
2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 141253974
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid (CID 22061775) is 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid is Nc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is GFZJJWXJOMETDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid?
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 22061775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).