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

C27H21N3O2S — CID 2034701

IUPAC1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C=C3C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=S)cc1C
InChIInChI=1S/C27H21N3O2S/c1-16-12-13-19(14-17(16)2)30-26(32)22(25(31)29-27(30)33)15-21-20-10-6-7-11-23(20)28-24(21)18-8-4-3-5-9-18/h3-15,32H,1-2H3,(H,29,31,33)
InChIKeyCKBVNXFUGZIBEN-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.89
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 2034701) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID2034701
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C=C3C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=S)cc1C
InChIInChI=1S/C27H21N3O2S/c1-16-12-13-19(14-17(16)2)30-26(32)22(25(31)29-27(30)33)15-21-20-10-6-7-11-23(20)28-24(21)18-8-4-3-5-9-18/h3-15,32H,1-2H3,(H,29,31,33)
InChIKeyCKBVNXFUGZIBEN-UHFFFAOYSA-N
XLogP5.89
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-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

1-(4-fluorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420791
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3313719
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
6-hydroxy-1-(2-methoxyphenyl)-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884677
1-hexyl-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135822357
6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135884662
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 135420645
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 2034701) is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(C=C3C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=S)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CKBVNXFUGZIBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-16-12-13-19(14-17(16)2)30-26(32)22(25(31)29-27(30)33)15-21-20-10-6-7-11-23(20)28-24(21)18-8-4-3-5-9-18/h3-15,32H,1-2H3,(H,29,31,33).
What are the key properties of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).