methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate

C14H14ClNO3S — CID 162691895

IUPACmethyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate
SMILESCCSc1nc2ccc(OC)cc2c(Cl)c1C(=O)OC
InChIInChI=1S/C14H14ClNO3S/c1-4-20-13-11(14(17)19-3)12(15)9-7-8(18-2)5-6-10(9)16-13/h5-7H,4H2,1-3H3
InChIKeyKXUVHBRZHLTBJP-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate

methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate (PubChem CID 162691895) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate
PubChem CID162691895
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Namemethyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate
SMILESCCSc1nc2ccc(OC)cc2c(Cl)c1C(=O)OC
InChIInChI=1S/C14H14ClNO3S/c1-4-20-13-11(14(17)19-3)12(15)9-7-8(18-2)5-6-10(9)16-13/h5-7H,4H2,1-3H3
InChIKeyKXUVHBRZHLTBJP-UHFFFAOYSA-N
XLogP3.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate (CID 162691895) is methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate is CCSc1nc2ccc(OC)cc2c(Cl)c1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate?
The InChIKey is KXUVHBRZHLTBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-4-20-13-11(14(17)19-3)12(15)9-7-8(18-2)5-6-10(9)16-13/h5-7H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate?
methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-ethylsulfanyl-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 162691895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).