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

C14H15N3OS — CID 5389100

IUPAC3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESC=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C14H15N3OS/c1-2-7-17-13(18)10-8-9-5-3-4-6-11(9)15-12(10)16-14(17)19/h2,8H,1,3-7H2,(H,15,16,19)
InChIKeyJQMPUODLQGCJGB-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.52
Rot. Bonds2

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

3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (PubChem CID 5389100) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
PubChem CID5389100
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
SMILESC=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C14H15N3OS/c1-2-7-17-13(18)10-8-9-5-3-4-6-11(9)15-12(10)16-14(17)19/h2,8H,1,3-7H2,(H,15,16,19)
InChIKeyJQMPUODLQGCJGB-UHFFFAOYSA-N
XLogP2.52
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-benzyl-2-thioxo-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one
CID 4123610
1,3-dimethyl-8-phenyl-8,9-dihydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4891701
Tcmdc-123937
CID 317953
7-tert-butyl-6-(4-chloro-phenyl)-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 9950097
7-Amino-6-(aminomethyl)-1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11529688
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5418960
5-Deazaflavin
CID 5376058
3-[(Pyridin-2-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
CID 866366
1-Benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
7-(4-Methylphenyl)-1-propyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2474394

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one (CID 5389100) is 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
The InChIKey is JQMPUODLQGCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-7-17-13(18)10-8-9-5-3-4-6-11(9)15-12(10)16-14(17)19/h2,8H,1,3-7H2,(H,15,16,19).
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one?
3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one has a molecular weight of 273.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 5389100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).