(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate

C21H15ClN2O2S — CID 7433982

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
SMILESCSc1ccc2cc(COC(=O)c3ccc4ccccc4n3)c(Cl)nc2c1
InChIInChI=1S/C21H15ClN2O2S/c1-27-16-8-6-14-10-15(20(22)24-19(14)11-16)12-26-21(25)18-9-7-13-4-2-3-5-17(13)23-18/h2-11H,12H2,1H3
InChIKeyJCICOCPPMARVDR-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.52
Rot. Bonds4

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate (PubChem CID 7433982) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
PubChem CID7433982
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
SMILESCSc1ccc2cc(COC(=O)c3ccc4ccccc4n3)c(Cl)nc2c1
InChIInChI=1S/C21H15ClN2O2S/c1-27-16-8-6-14-10-15(20(22)24-19(14)11-16)12-26-21(25)18-9-7-13-4-2-3-5-17(13)23-18/h2-11H,12H2,1H3
InChIKeyJCICOCPPMARVDR-UHFFFAOYSA-N
XLogP5.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
CID 7433893
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
(2-chloroquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7594601
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(2-bromo-4,5-dimethoxyphenyl)methyl quinoline-2-carboxylate
CID 8862362
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 24683783
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate (CID 7433982) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate is CSc1ccc2cc(COC(=O)c3ccc4ccccc4n3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate?
The InChIKey is JCICOCPPMARVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-27-16-8-6-14-10-15(20(22)24-19(14)11-16)12-26-21(25)18-9-7-13-4-2-3-5-17(13)23-18/h2-11H,12H2,1H3.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate is sourced from PubChem (CID 7433982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).