5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C27H21FN2OS — CID 143475026

IUPAC5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1csc2ccccc12
InChIInChI=1S/C27H21FN2OS/c1-18-25(23-17-32-24-13-6-5-12-22(23)24)27(31)30(15-14-19-8-3-2-4-9-19)26(29-18)20-10-7-11-21(28)16-20/h2-13,16-17H,14-15H2,1H3
InChIKeyJBHRDBWEPUDKOO-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.48
Rot. Bonds5

About 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143475026) has the molecular formula C27H21FN2OS and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID143475026
Molecular FormulaC27H21FN2OS
Molecular Weight440.54 g/mol
Exact Mass440.14
IUPAC Name5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1csc2ccccc12
InChIInChI=1S/C27H21FN2OS/c1-18-25(23-17-32-24-13-6-5-12-22(23)24)27(31)30(15-14-19-8-3-2-4-9-19)26(29-18)20-10-7-11-21(28)16-20/h2-13,16-17H,14-15H2,1H3
InChIKeyJBHRDBWEPUDKOO-UHFFFAOYSA-N
XLogP6.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 9951544
3-[2-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 9954772
3-Benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 138967884
2-(benzo[b]thiophene-2-carbonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632568
3-cyclohexyl-2-[(2-fluorobenzyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3683906
3-[2-(3-Fluorophenyl)ethyl]-2-(2-thienyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone
CID 57705199
3-[4-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 139676498
3-[3-[4-(4-Fluorophenyl)piperidin-1-yl]propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
CID 142917441
5-(1-Benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475100
N-[amino-[5-[2-(3-fluorophenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-2-methylthiophen-3-yl]methylidene]acetamide
CID 144007373
2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028285
2-(2-Benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 174558811

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 143475026) is 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is JBHRDBWEPUDKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2OS/c1-18-25(23-17-32-24-13-6-5-12-22(23)24)27(31)30(15-14-19-8-3-2-4-9-19)26(29-18)20-10-7-11-21(28)16-20/h2-13,16-17H,14-15H2,1H3.
What are the key properties of 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 440.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143475026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).