1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C23H21N3O2S — CID 3313719

IUPAC1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C23H21N3O2S/c1-2-3-13-26-22(28)18(21(27)25-23(26)29)14-17-16-11-7-8-12-19(16)24-20(17)15-9-5-4-6-10-15/h4-12,14,28H,2-3,13H2,1H3,(H,25,27,29)
InChIKeyILEVZPLBFUYYRB-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.09
Rot. Bonds5

About 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 3313719) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID3313719
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C23H21N3O2S/c1-2-3-13-26-22(28)18(21(27)25-23(26)29)14-17-16-11-7-8-12-19(16)24-20(17)15-9-5-4-6-10-15/h4-12,14,28H,2-3,13H2,1H3,(H,25,27,29)
InChIKeyILEVZPLBFUYYRB-UHFFFAOYSA-N
XLogP5.09
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135822357
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420791
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701
6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135651540
6-hydroxy-1-(2-methoxyphenyl)-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884677
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135884662
3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 171982962
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136656105
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
CID 3108427

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 3313719) is 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C=C2C(c3ccccc3)=Nc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ILEVZPLBFUYYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-3-13-26-22(28)18(21(27)25-23(26)29)14-17-16-11-7-8-12-19(16)24-20(17)15-9-5-4-6-10-15/h4-12,14,28H,2-3,13H2,1H3,(H,25,27,29).
What are the key properties of 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 403.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3313719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).