methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate

C20H20N2O3S — CID 7072063

IUPACmethyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)C1C#N
InChIInChI=1S/C20H20N2O3S/c1-12-6-8-13(9-7-12)18-14(10-21)20(26-11-17(24)25-2)22-15-4-3-5-16(23)19(15)18/h6-9,14,18H,3-5,11H2,1-2H3/t14?,18-/m1/s1
InChIKeyJGHOIHFMOXOEGT-XPKAQORNSA-N
MW368.46 g/mol
LogP3.54
Rot. Bonds3

About methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate

methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate (PubChem CID 7072063) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
PubChem CID7072063
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)C1C#N
InChIInChI=1S/C20H20N2O3S/c1-12-6-8-13(9-7-12)18-14(10-21)20(26-11-17(24)25-2)22-15-4-3-5-16(23)19(15)18/h6-9,14,18H,3-5,11H2,1-2H3/t14?,18-/m1/s1
InChIKeyJGHOIHFMOXOEGT-XPKAQORNSA-N
XLogP3.54
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 7368098
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7109590
(4S)-4-(4-chlorophenyl)-2-methyl-N-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7449117
methyl (3R,4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313770
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089054
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6926014
cyclopentyl (4S)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959888
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate (CID 7072063) is methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate is COC(=O)CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)C1C#N.
What is the InChIKey of methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate?
The InChIKey is JGHOIHFMOXOEGT-XPKAQORNSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-6-8-13(9-7-12)18-14(10-21)20(26-11-17(24)25-2)22-15-4-3-5-16(23)19(15)18/h6-9,14,18H,3-5,11H2,1-2H3/t14?,18-/m1/s1.
What are the key properties of methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate?
methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate has a molecular weight of 368.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7072063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).