2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C21H20ClN3O2S — CID 2018998

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H20ClN3O2S/c1-2-25-20(27)16-11-14-5-3-4-6-17(14)23-19(16)24-21(25)28-12-18(26)13-7-9-15(22)10-8-13/h7-11H,2-6,12H2,1H3
InChIKeyYUVVEIXMOZOUME-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 2018998) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID2018998
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H20ClN3O2S/c1-2-25-20(27)16-11-14-5-3-4-6-17(14)23-19(16)24-21(25)28-12-18(26)13-7-9-15(22)10-8-13/h7-11H,2-6,12H2,1H3
InChIKeyYUVVEIXMOZOUME-UHFFFAOYSA-N
XLogP4.32
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one with MolForge

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Related Compounds

2-Methylsulfanyl-3-o-tolyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinolin-4-one
CID 929434
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
1-(4-chlorobenzyl)-7-methyl-3-(4-methylbenzoyl)-1,8-naphthyridin-4(1H)-one
CID 15988462
2-[(4-Chlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1829813
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 2012194
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]-2-oxoethyl}-3H,4H,6H,7H,8H,9H-pyrimido[4,5-B]quinolin-4-one
CID 16029326
N-[2-(4-chlorophenyl)ethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 2129287
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-methyl-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-b]quinolin-4-one
CID 44582580
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 136117805
(9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-ethylsulfanyl-3,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 136117806
2-(3-Ethyl-4-oxo-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 1983385
2-[(2-Chlorophenyl)methylsulfanyl]-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1993878

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 2018998) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is YUVVEIXMOZOUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-2-25-20(27)16-11-14-5-3-4-6-17(14)23-19(16)24-21(25)28-12-18(26)13-7-9-15(22)10-8-13/h7-11H,2-6,12H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 413.93 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 2018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).