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

C24H23N3O3S — CID 135921196

IUPAC1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)c(=O)n(CC)c1=S
InChIInChI=1S/C24H23N3O3S/c1-3-26-22(28)20(23(29)27(4-2)24(26)31)12-17-14-25-21-11-10-18(13-19(17)21)30-15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3/b17-12+
InChIKeyNVMYNOKLNAXGRM-SFQUDFHCSA-N
MW433.53 g/mol
LogP4.96
Rot. Bonds6

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

1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135921196) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135921196
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)c(=O)n(CC)c1=S
InChIInChI=1S/C24H23N3O3S/c1-3-26-22(28)20(23(29)27(4-2)24(26)31)12-17-14-25-21-11-10-18(13-19(17)21)30-15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3/b17-12+
InChIKeyNVMYNOKLNAXGRM-SFQUDFHCSA-N
XLogP4.96
TPSA68.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135467574
6-hydroxy-5-[(E)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135468644
4-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
CID 135880757
3-(2,2-dimethylpropanoyl)-4-hydroxy-5-[(5-phenylmethoxyindol-3-ylidene)methyl]-1,3-thiazol-2-one
CID 173258653
1-ethyl-5-hydroxy-4-[(E)-indol-3-ylidenemethyl]-3-methylimidazole-2-thione
CID 135494648
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656826
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
4-hydroxy-5-[(5-phenylmethoxypyrrolo[2,3-c]pyridin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136601959
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
CID 137126952
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135921196) is 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NVMYNOKLNAXGRM-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-3-26-22(28)20(23(29)27(4-2)24(26)31)12-17-14-25-21-11-10-18(13-19(17)21)30-15-16-8-6-5-7-9-16/h5-14,28H,3-4,15H2,1-2H3/b17-12+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 433.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135921196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).