methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate

C13H12ClNO2S — CID 121398062

IUPACmethyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCSc1cc2c(Cl)cccc2nc1C(=O)OC
InChIInChI=1S/C13H12ClNO2S/c1-3-18-11-7-8-9(14)5-4-6-10(8)15-12(11)13(16)17-2/h4-7H,3H2,1-2H3
InChIKeyIZYWBNYDYSNUHS-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.79
Rot. Bonds3

About methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate

methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate (PubChem CID 121398062) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate
PubChem CID121398062
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Namemethyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCSc1cc2c(Cl)cccc2nc1C(=O)OC
InChIInChI=1S/C13H12ClNO2S/c1-3-18-11-7-8-9(14)5-4-6-10(8)15-12(11)13(16)17-2/h4-7H,3H2,1-2H3
InChIKeyIZYWBNYDYSNUHS-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-3-ethylsulfanyl-2-methoxybenzene
CID 91875889
methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate
CID 162691895
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate
CID 63376606
ethyl 5-chloro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224634
methyl 3-(benzenesulfonyl)-6,7-dichloroquinoxaline-2-carboxylate
CID 102359579
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
CID 175839790
ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
CID 121398046
5-chloro-2-ethylquinolin-3-ol
CID 165467645
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
5-chloro-2-(2-methoxypropan-2-yl)quinolin-3-ol
CID 165487643
methyl 5-amino-1-[1-(3-chlorophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545026

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate (CID 121398062) is methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate is CCSc1cc2c(Cl)cccc2nc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate?
The InChIKey is IZYWBNYDYSNUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-3-18-11-7-8-9(14)5-4-6-10(8)15-12(11)13(16)17-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate?
methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate has a molecular weight of 281.76 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-ethylsulfanylquinoline-2-carboxylate is sourced from PubChem (CID 121398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).