1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C18H19N3O2S — CID 135921197

IUPAC1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3c(C)cccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C18H19N3O2S/c1-4-20-16(22)14(17(23)21(5-2)18(20)24)9-12-10-19-15-11(3)7-6-8-13(12)15/h6-10,22H,4-5H2,1-3H3/b12-9+
InChIKeyOMKCCMLPRGRFLL-FMIVXFBMSA-N
MW341.44 g/mol
LogP3.69
Rot. Bonds3

About 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135921197) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135921197
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3c(C)cccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C18H19N3O2S/c1-4-20-16(22)14(17(23)21(5-2)18(20)24)9-12-10-19-15-11(3)7-6-8-13(12)15/h6-10,22H,4-5H2,1-3H3/b12-9+
InChIKeyOMKCCMLPRGRFLL-FMIVXFBMSA-N
XLogP3.69
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-Indol-3-ylmethylene)-2-thioxo-1,3-di-o-tolyl-dihydro-pyrimidine-4,6-dione
CID 135421580
1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135457340
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
1,3-Diethyl-5-(5-nitro-1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921198
5-[(biphenyl-2-ylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 2721682
5-(1H-indol-3-ylmethylidene)-2-thioxohexahydropyrimidine-4,6-dione
CID 727537
(5Z)-5-(1H-indol-3-ylmethylidene)-1-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135440820
5-(1H-indol-3-ylmethylene)-1,3-diphenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 135406235
(5E)-1-tert-butyl-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135451177
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 135457159
1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135469837

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135921197) is 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=Nc3c(C)cccc32)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OMKCCMLPRGRFLL-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-20-16(22)14(17(23)21(5-2)18(20)24)9-12-10-19-15-11(3)7-6-8-13(12)15/h6-10,22H,4-5H2,1-3H3/b12-9+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(Z)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 341.44 g/mol, XLogP of 3.69, 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)-(7-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135921197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).