1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C17H17N3O2S — CID 135457340

IUPAC1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H17N3O2S/c1-3-19-15(21)13(16(22)20(4-2)17(19)23)9-11-10-18-14-8-6-5-7-12(11)14/h5-10,21H,3-4H2,1-2H3/b11-9+
InChIKeyBECDODYTVYLTDJ-PKNBQFBNSA-N
MW327.41 g/mol
LogP3.38
Rot. Bonds3

About 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135457340) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135457340
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H17N3O2S/c1-3-19-15(21)13(16(22)20(4-2)17(19)23)9-11-10-18-14-8-6-5-7-12(11)14/h5-10,21H,3-4H2,1-2H3/b11-9+
InChIKeyBECDODYTVYLTDJ-PKNBQFBNSA-N
XLogP3.38
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-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

5-(Anilinomethylene)-1,3-dimethylbarbituric acid
CID 2320102
1,3-dimethyl-5-{[3-(trifluoromethyl)anilino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2308729
(Z)-1-cyclopropyl-5-(((4-isopropylphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 4203612
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
5-(1H-Indol-3-ylmethylene)-2-thioxo-1,3-di-o-tolyl-dihydro-pyrimidine-4,6-dione
CID 135421580
1,3-Diethyl-5-(7-methyl-1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921197
1,3-dimethyl-5-{[(3-methylphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375946
(E)-1-allyl-5-(((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1415078
1,3-Dimethyl-5-{[(4-methylphenyl)amino]methylidene}-1,3-diazinane-2,4,6-trione
CID 2179717
5-(1H-indol-3-ylmethylene)-1-(2-methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 135403101
5-((1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135443018
(5Z)-1-butyl-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135421582

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135457340) is 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BECDODYTVYLTDJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-19-15(21)13(16(22)20(4-2)17(19)23)9-11-10-18-14-8-6-5-7-12(11)14/h5-10,21H,3-4H2,1-2H3/b11-9+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135457340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).