ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate

C20H19NO4S — CID 14885000

IUPACethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(OC)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H19NO4S/c1-3-25-20(23)17-18(22)15-6-4-5-7-16(15)21-19(17)26-12-13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyZPQKCSDAAKGBMT-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 14885000) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID14885000
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(OC)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H19NO4S/c1-3-25-20(23)17-18(22)15-6-4-5-7-16(15)21-19(17)26-12-13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyZPQKCSDAAKGBMT-UHFFFAOYSA-N
XLogP4.01
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate (CID 14885000) is ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(SCc2ccc(OC)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZPQKCSDAAKGBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-20(23)17-18(22)15-6-4-5-7-16(15)21-19(17)26-12-13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 14885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).