ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate

C19H16ClNO3S — CID 2822561

IUPACethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Oc1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-3-23-19(22)16-17(24-13-7-5-4-6-8-13)14-11-12(20)9-10-15(14)21-18(16)25-2/h4-11H,3H2,1-2H3
InChIKeyZUWCWCVVRVGUTM-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.58
Rot. Bonds5

About ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate

ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate (PubChem CID 2822561) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
PubChem CID2822561
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Nameethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Oc1ccccc1
InChIInChI=1S/C19H16ClNO3S/c1-3-23-19(22)16-17(24-13-7-5-4-6-8-13)14-11-12(20)9-10-15(14)21-18(16)25-2/h4-11H,3H2,1-2H3
InChIKeyZUWCWCVVRVGUTM-UHFFFAOYSA-N
XLogP5.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate (CID 2822561) is ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate is CCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Oc1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate?
The InChIKey is ZUWCWCVVRVGUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-3-23-19(22)16-17(24-13-7-5-4-6-8-13)14-11-12(20)9-10-15(14)21-18(16)25-2/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate?
ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate is sourced from PubChem (CID 2822561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).