3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid

C23H22ClNO5S2 — CID 10051321

IUPAC3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C23H22ClNO5S2/c24-17-6-4-15-5-7-18(25-20(15)13-17)14-30-19-3-1-2-16(12-19)23(31-10-8-21(26)27)32-11-9-22(28)29/h1-7,12-13,23H,8-11,14H2,(H,26,27)(H,28,29)
InChIKeyXMIFZDOUMOUGOQ-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.88
Rot. Bonds12

About 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 10051321) has the molecular formula C23H22ClNO5S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid
PubChem CID10051321
Molecular FormulaC23H22ClNO5S2
Molecular Weight492.02 g/mol
Exact Mass491.06
IUPAC Name3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C23H22ClNO5S2/c24-17-6-4-15-5-7-18(25-20(15)13-17)14-30-19-3-1-2-16(12-19)23(31-10-8-21(26)27)32-11-9-22(28)29/h1-7,12-13,23H,8-11,14H2,(H,26,27)(H,28,29)
InChIKeyXMIFZDOUMOUGOQ-UHFFFAOYSA-N
XLogP5.88
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid (CID 10051321) is 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is XMIFZDOUMOUGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S2/c24-17-6-4-15-5-7-18(25-20(15)13-17)14-30-19-3-1-2-16(12-19)23(31-10-8-21(26)27)32-11-9-22(28)29/h1-7,12-13,23H,8-11,14H2,(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 492.02 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 10051321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).