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

C17H15N3OS — CID 5418960

IUPAC3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2[nH]c(=S)n1-c1ccccc1)CCCC3
InChIInChI=1S/C17H15N3OS/c21-16-13-10-11-6-4-5-9-14(11)18-15(13)19-17(22)20(16)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,18,19,22)
InChIKeyLDVQXWLXNZAYLB-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.32
Rot. Bonds1

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

3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 5418960) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
PubChem CID5418960
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2[nH]c(=S)n1-c1ccccc1)CCCC3
InChIInChI=1S/C17H15N3OS/c21-16-13-10-11-6-4-5-9-14(11)18-15(13)19-17(22)20(16)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,18,19,22)
InChIKeyLDVQXWLXNZAYLB-UHFFFAOYSA-N
XLogP3.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.32
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
3-benzyl-2-thioxo-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one
CID 4123610
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
3-allyl-2-thioxo-2,3,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-4(1H)-one
CID 5389100
12-anilino-6H-quinolino[2,3-b]quinolin-11-one
CID 44537024

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (CID 5418960) is 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is O=c1c2cc3c(nc2[nH]c(=S)n1-c1ccccc1)CCCC3.
What is the InChIKey of 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is LDVQXWLXNZAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-16-13-10-11-6-4-5-9-14(11)18-15(13)19-17(22)20(16)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,18,19,22).
What are the key properties of 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 5418960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).