3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one

C18H17N3OS — CID 5400796

IUPAC3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C18H17N3OS/c1-11-6-2-5-9-15(11)21-17(22)13-10-12-7-3-4-8-14(12)19-16(13)20-18(21)23/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,23)
InChIKeyVUFGQVPYRLXXRB-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.63
Rot. Bonds1

About 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one

3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 5400796) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
PubChem CID5400796
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C18H17N3OS/c1-11-6-2-5-9-15(11)21-17(22)13-10-12-7-3-4-8-14(12)19-16(13)20-18(21)23/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,23)
InChIKeyVUFGQVPYRLXXRB-UHFFFAOYSA-N
XLogP3.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Vx-702
CID 10341154
2-Aminoquinoline-3-carboxamide
CID 5200228
2,3-Dihydro-3-(6-methyl-2-pyridinyl)-2-thioxo-4(1H)-quinazolinone
CID 2561763
1,3-Dimethyl-1,2,3,4-tetrahydropyrimido[4,5-b]quinoline-2,4-dione
CID 2785858
N-(2-quinolinyl)benzamide
CID 2812454
4-methyl-N-quinolin-2-ylbenzamide
CID 2812455
N-[[(6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-4-phenylbenzamide
CID 823816
2-(4-Methylphenyl)-3-(6-methylpyridin-2-yl)quinazolin-4-one
CID 829438
2-Methylsulfanyl-3-o-tolyl-6,7,8,9-tetrahydro-3H-pyrimido[4,5-b]quinolin-4-one
CID 929434
1,3-dimethyl-8-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4891701
8,8-dimethyl-3-(2-methylphenyl)-2-sulfanyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one
CID 5453524
2-(6-methylpyridin-2-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
CID 2921692

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (CID 5400796) is 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is VUFGQVPYRLXXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-11-6-2-5-9-15(11)21-17(22)13-10-12-7-3-4-8-14(12)19-16(13)20-18(21)23/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,23).
What are the key properties of 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 323.42 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 5400796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).