4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid

C26H18F2N2O4S — CID 175846781

IUPAC4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid
SMILESNc1ccc(C(=O)O)c(-c2ccc(Sc3ccc(-c4c(C(=O)O)ccc(N)c4F)cc3)cc2)c1F
InChIInChI=1S/C26H18F2N2O4S/c27-23-19(29)11-9-17(25(31)32)21(23)13-1-5-15(6-2-13)35-16-7-3-14(4-8-16)22-18(26(33)34)10-12-20(30)24(22)28/h1-12H,29-30H2,(H,31,32)(H,33,34)
InChIKeyXEMYBHXISMXDER-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.01
Rot. Bonds6

About 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid

4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid (PubChem CID 175846781) has the molecular formula C26H18F2N2O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid
PubChem CID175846781
Molecular FormulaC26H18F2N2O4S
Molecular Weight492.50 g/mol
Exact Mass492.10
IUPAC Name4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid
SMILESNc1ccc(C(=O)O)c(-c2ccc(Sc3ccc(-c4c(C(=O)O)ccc(N)c4F)cc3)cc2)c1F
InChIInChI=1S/C26H18F2N2O4S/c27-23-19(29)11-9-17(25(31)32)21(23)13-1-5-15(6-2-13)35-16-7-3-14(4-8-16)22-18(26(33)34)10-12-20(30)24(22)28/h1-12H,29-30H2,(H,31,32)(H,33,34)
InChIKeyXEMYBHXISMXDER-UHFFFAOYSA-N
XLogP6.01
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
4-amino-2-tert-butyl-3-fluorobenzoic acid
CID 118007713
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
3-amino-2-(4-methylphenyl)benzoic acid
CID 165495332
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid (CID 175846781) is 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid is Nc1ccc(C(=O)O)c(-c2ccc(Sc3ccc(-c4c(C(=O)O)ccc(N)c4F)cc3)cc2)c1F.
What is the InChIKey of 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid?
The InChIKey is XEMYBHXISMXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O4S/c27-23-19(29)11-9-17(25(31)32)21(23)13-1-5-15(6-2-13)35-16-7-3-14(4-8-16)22-18(26(33)34)10-12-20(30)24(22)28/h1-12H,29-30H2,(H,31,32)(H,33,34).
What are the key properties of 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid?
4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid has a molecular weight of 492.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 175846781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).