2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid

C23H17ClN2O4S4 — CID 54092219

IUPAC2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1cc(S)c(S)c(S)c1S)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H17ClN2O4S4/c24-12-1-6-15-16(9-12)25-10-19(26-15)30-14-4-2-13(3-5-14)29-17(23(27)28)7-11-8-18(31)21(33)22(34)20(11)32/h1-6,8-10,17,31-34H,7H2,(H,27,28)
InChIKeyMUQUJGRLYYMPCG-UHFFFAOYSA-N
MW549.12 g/mol
LogP6.30
Rot. Bonds7

About 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid

2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid (PubChem CID 54092219) has the molecular formula C23H17ClN2O4S4 and a molecular weight of 549.12 g/mol. Its IUPAC name is 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid
PubChem CID54092219
Molecular FormulaC23H17ClN2O4S4
Molecular Weight549.12 g/mol
Exact Mass547.98
IUPAC Name2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1cc(S)c(S)c(S)c1S)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H17ClN2O4S4/c24-12-1-6-15-16(9-12)25-10-19(26-15)30-14-4-2-13(3-5-14)29-17(23(27)28)7-11-8-18(31)21(33)22(34)20(11)32/h1-6,8-10,17,31-34H,7H2,(H,27,28)
InChIKeyMUQUJGRLYYMPCG-UHFFFAOYSA-N
XLogP6.30
TPSA81.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid (CID 54092219) is 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid is O=C(O)C(Cc1cc(S)c(S)c(S)c1S)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid?
The InChIKey is MUQUJGRLYYMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S4/c24-12-1-6-15-16(9-12)25-10-19(26-15)30-14-4-2-13(3-5-14)29-17(23(27)28)7-11-8-18(31)21(33)22(34)20(11)32/h1-6,8-10,17,31-34H,7H2,(H,27,28).
What are the key properties of 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid?
2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid has a molecular weight of 549.12 g/mol, XLogP of 6.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-3-[2,3,4,5-tetrakis(sulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 54092219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).