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

C18H14ClNO3S — CID 1312005

IUPACmethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H14ClNO3S/c1-23-15(21)10-24-17-16(11-5-3-2-4-6-11)13-9-12(19)7-8-14(13)20-18(17)22/h2-9H,10H2,1H3,(H,20,22)
InChIKeyOTYSTTNXMYAEDO-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.11
Rot. Bonds4

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

methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate (PubChem CID 1312005) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
PubChem CID1312005
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Namemethyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H14ClNO3S/c1-23-15(21)10-24-17-16(11-5-3-2-4-6-11)13-9-12(19)7-8-14(13)20-18(17)22/h2-9H,10H2,1H3,(H,20,22)
InChIKeyOTYSTTNXMYAEDO-UHFFFAOYSA-N
XLogP4.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cgp 37157
CID 2688
6-Chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1H)-one
CID 448727
6-Chloro-4-methylquinolin-2(1H)-one
CID 606322
1-(6-Chloro-2-hydroxy-4-phenylquinolin-3-yl)ethanone
CID 678849
6-chloro-4-cyclohexylsulfinyl-3-propyl-1H-quinolin-2-one
CID 3013152
6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl diethylcarbamodithioate
CID 1616439
3-Amino-6-chloro-4-phenylquinolin-2-ol
CID 3810484
6-Chloro-4-phenyl-1,2-dihydroquinolin-2-one
CID 878295
Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinecarboxylate
CID 738703
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate (CID 1312005) is methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate is COC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
The InChIKey is OTYSTTNXMYAEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-23-15(21)10-24-17-16(11-5-3-2-4-6-11)13-9-12(19)7-8-14(13)20-18(17)22/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate?
methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate has a molecular weight of 359.83 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 1312005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).