6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C29H28N2O3S — CID 91468087

IUPAC6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C29H28N2O3S/c1-19(2)22-11-9-21(10-12-22)17-20(3)18-26-27(32)30-29(35)31(28(26)33)23-13-15-25(16-14-23)34-24-7-5-4-6-8-24/h4-16,18-19,33H,17H2,1-3H3,(H,30,32,35)
InChIKeyGMNVMQRHDROUEL-UHFFFAOYSA-N
MW484.62 g/mol
LogP7.16
Rot. Bonds7

About 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 91468087) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID91468087
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C29H28N2O3S/c1-19(2)22-11-9-21(10-12-22)17-20(3)18-26-27(32)30-29(35)31(28(26)33)23-13-15-25(16-14-23)34-24-7-5-4-6-8-24/h4-16,18-19,33H,17H2,1-3H3,(H,30,32,35)
InChIKeyGMNVMQRHDROUEL-UHFFFAOYSA-N
XLogP7.16
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 57.16
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

6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136655184
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 90886825
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136633172
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
CID 158472100
6-hydroxy-5-(2-methyl-4-phenylpent-1-enyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 90718347
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
1-(4-ethoxyphenyl)-5-[(2-ethyl-6-methylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 5104980
6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136623102
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 91468087) is 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is CC(=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GMNVMQRHDROUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-19(2)22-11-9-21(10-12-22)17-20(3)18-26-27(32)30-29(35)31(28(26)33)23-13-15-25(16-14-23)34-24-7-5-4-6-8-24/h4-16,18-19,33H,17H2,1-3H3,(H,30,32,35).
What are the key properties of 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 484.62 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).