2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C18H17N3OS — CID 917293

IUPAC2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C18H17N3OS/c1-23-18-20-16-14(11-12-7-5-6-10-15(12)19-16)17(22)21(18)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyLDCPJCROTVFHPZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.38
Rot. Bonds2

About 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 917293) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID917293
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C18H17N3OS/c1-23-18-20-16-14(11-12-7-5-6-10-15(12)19-16)17(22)21(18)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3
InChIKeyLDCPJCROTVFHPZ-UHFFFAOYSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 2006873
13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 4714032
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 10614846
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
5-methyl-8,9,10,11-tetrahydroquinolino[3,2-c]quinolin-6-one
CID 176916123
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one
CID 102338686
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 917293) is 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is LDCPJCROTVFHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-23-18-20-16-14(11-12-7-5-6-10-15(12)19-16)17(22)21(18)13-8-3-2-4-9-13/h2-4,8-9,11H,5-7,10H2,1H3.
What are the key properties of 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 323.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 917293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).