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

C25H24ClNO4S2 — CID 10391331

IUPAC3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(C2CC2c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H24ClNO4S2/c26-18-6-4-15-5-7-21(27-22(15)13-18)20-14-19(20)16-2-1-3-17(12-16)25(32-10-8-23(28)29)33-11-9-24(30)31/h1-7,12-13,19-20,25H,8-11,14H2,(H,28,29)(H,30,31)
InChIKeyYJUSEBIBBLROTM-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.57
Rot. Bonds11

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

3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 10391331) has the molecular formula C25H24ClNO4S2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID10391331
Molecular FormulaC25H24ClNO4S2
Molecular Weight502.06 g/mol
Exact Mass501.08
IUPAC Name3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(C2CC2c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H24ClNO4S2/c26-18-6-4-15-5-7-21(27-22(15)13-18)20-14-19(20)16-2-1-3-17(12-16)25(32-10-8-23(28)29)33-11-9-24(30)31/h1-7,12-13,19-20,25H,8-11,14H2,(H,28,29)(H,30,31)
InChIKeyYJUSEBIBBLROTM-UHFFFAOYSA-N
XLogP6.57
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid (CID 10391331) is 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1cccc(C2CC2c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is YJUSEBIBBLROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S2/c26-18-6-4-15-5-7-21(27-22(15)13-18)20-14-19(20)16-2-1-3-17(12-16)25(32-10-8-23(28)29)33-11-9-24(30)31/h1-7,12-13,19-20,25H,8-11,14H2,(H,28,29)(H,30,31).
What are the key properties of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 502.06 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)cyclopropyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 10391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).