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

C25H27ClN2O3S3 — CID 10392358

IUPAC3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H27ClN2O3S3/c1-28(2)23(29)10-12-32-25(33-13-11-24(30)31)18-4-3-5-21(14-18)34-16-20-9-7-17-6-8-19(26)15-22(17)27-20/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,30,31)
InChIKeyLVGXGGOLOINPQF-UHFFFAOYSA-N
MW535.16 g/mol
LogP6.60
Rot. Bonds12

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

3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 10392358) has the molecular formula C25H27ClN2O3S3 and a molecular weight of 535.16 g/mol. Its IUPAC name is 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
PubChem CID10392358
Molecular FormulaC25H27ClN2O3S3
Molecular Weight535.16 g/mol
Exact Mass534.09
IUPAC Name3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H27ClN2O3S3/c1-28(2)23(29)10-12-32-25(33-13-11-24(30)31)18-4-3-5-21(14-18)34-16-20-9-7-17-6-8-19(26)15-22(17)27-20/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,30,31)
InChIKeyLVGXGGOLOINPQF-UHFFFAOYSA-N
XLogP6.60
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.16
LogP ≤ 56.60
H-Bond Donors ≤ 51
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-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (CID 10392358) is 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The InChIKey is LVGXGGOLOINPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S3/c1-28(2)23(29)10-12-32-25(33-13-11-24(30)31)18-4-3-5-21(14-18)34-16-20-9-7-17-6-8-19(26)15-22(17)27-20/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,30,31).
What are the key properties of 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 535.16 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(7-chloroquinolin-2-yl)methylsulfanyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 10392358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).