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

C16H12ClN3O2S — CID 7432801

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
SMILESCSc1ccc2cc(COC(=O)c3cnccn3)c(Cl)nc2c1
InChIInChI=1S/C16H12ClN3O2S/c1-23-12-3-2-10-6-11(15(17)20-13(10)7-12)9-22-16(21)14-8-18-4-5-19-14/h2-8H,9H2,1H3
InChIKeyULCRFVLEESPOSI-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.76
Rot. Bonds4

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

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate (PubChem CID 7432801) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
PubChem CID7432801
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
SMILESCSc1ccc2cc(COC(=O)c3cnccn3)c(Cl)nc2c1
InChIInChI=1S/C16H12ClN3O2S/c1-23-12-3-2-10-6-11(15(17)20-13(10)7-12)9-22-16(21)14-8-18-4-5-19-14/h2-8H,9H2,1H3
InChIKeyULCRFVLEESPOSI-UHFFFAOYSA-N
XLogP3.76
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloroquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7594601
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
CID 7433893
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(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
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate (CID 7432801) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate is CSc1ccc2cc(COC(=O)c3cnccn3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate?
The InChIKey is ULCRFVLEESPOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-23-12-3-2-10-6-11(15(17)20-13(10)7-12)9-22-16(21)14-8-18-4-5-19-14/h2-8H,9H2,1H3.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate has a molecular weight of 345.81 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate is sourced from PubChem (CID 7432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).