3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

C26H29ClN2O3S2 — CID 19930521

IUPAC3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H29ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-5,7-9,11,16-17,26H,6,10,12-15H2,1-2H3,(H,31,32)
InChIKeyNIXBZRJGJRDATK-UHFFFAOYSA-N
MW517.12 g/mol
LogP6.09
Rot. Bonds12

About 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 19930521) has the molecular formula C26H29ClN2O3S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
PubChem CID19930521
Molecular FormulaC26H29ClN2O3S2
Molecular Weight517.12 g/mol
Exact Mass516.13
IUPAC Name3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H29ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-5,7-9,11,16-17,26H,6,10,12-15H2,1-2H3,(H,31,32)
InChIKeyNIXBZRJGJRDATK-UHFFFAOYSA-N
XLogP6.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic 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 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (CID 19930521) is 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The InChIKey is NIXBZRJGJRDATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-5,7-9,11,16-17,26H,6,10,12-15H2,1-2H3,(H,31,32).
What are the key properties of 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 517.12 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 19930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).