2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid

C16H12N2O8S — CID 141253974

IUPAC2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)cc(Sc2cc(C(=O)O)c(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H12N2O8S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)27-6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyTWVYSLDGXHXVKT-UHFFFAOYSA-N
MW392.35 g/mol
LogP1.79
Rot. Bonds6

About 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid

2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 141253974) has the molecular formula C16H12N2O8S and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
PubChem CID141253974
Molecular FormulaC16H12N2O8S
Molecular Weight392.35 g/mol
Exact Mass392.03
IUPAC Name2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)cc(Sc2cc(C(=O)O)c(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H12N2O8S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)27-6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyTWVYSLDGXHXVKT-UHFFFAOYSA-N
XLogP1.79
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2,3,5-triaminobenzoic acid
CID 18407375
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid (CID 141253974) is 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid is Nc1c(C(=O)O)cc(Sc2cc(C(=O)O)c(N)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is TWVYSLDGXHXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)27-6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid?
2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 392.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141253974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).