ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate

C19H16ClNO3S — CID 1289826

IUPACethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C19H16ClNO3S/c1-2-24-16(22)11-25-18-17(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-19(18)23/h3-10H,2,11H2,1H3,(H,21,23)
InChIKeySQRNFGHOYRQGLI-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate

ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate (PubChem CID 1289826) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
PubChem CID1289826
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Nameethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C19H16ClNO3S/c1-2-24-16(22)11-25-18-17(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-19(18)23/h3-10H,2,11H2,1H3,(H,21,23)
InChIKeySQRNFGHOYRQGLI-UHFFFAOYSA-N
XLogP4.50
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1H)-one
CID 448727
6-chloro-4-cyclohexylsulfinyl-3-propyl-1H-quinolin-2-one
CID 3013152
6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl morpholine-4-carbodithioate
CID 1392072
6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl diethylcarbamodithioate
CID 1616439
6-Chloro-4-phenyl-1,2-dihydroquinolin-2-one
CID 878295
ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate
CID 15959221
Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinecarboxylate
CID 738703
Methyl [(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]acetate
CID 1312005
6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone
CID 9600414
2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetic acid
CID 748047
2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 1214278
2-[(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)thio]ethyl acetate
CID 1624603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate (CID 1289826) is ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The InChIKey is SQRNFGHOYRQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-2-24-16(22)11-25-18-17(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-19(18)23/h3-10H,2,11H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate has a molecular weight of 373.86 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 1289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).