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

C27H20FN3O2S — CID 143475100

IUPAC5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2N=O)n(CCc2ccccc2)c(=O)c1-c1cccc2sccc12
InChIInChI=1S/C27H20FN3O2S/c1-17-24(20-9-6-12-23-19(20)14-16-34-23)27(32)31(15-13-18-7-3-2-4-8-18)26(29-17)21-10-5-11-22(28)25(21)30-33/h2-12,14,16H,13,15H2,1H3
InChIKeyJWJPOUXEWMZXPJ-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.88
Rot. Bonds6

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

5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143475100) has the molecular formula C27H20FN3O2S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID143475100
Molecular FormulaC27H20FN3O2S
Molecular Weight469.54 g/mol
Exact Mass469.13
IUPAC Name5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2N=O)n(CCc2ccccc2)c(=O)c1-c1cccc2sccc12
InChIInChI=1S/C27H20FN3O2S/c1-17-24(20-9-6-12-23-19(20)14-16-34-23)27(32)31(15-13-18-7-3-2-4-8-18)26(29-17)21-10-5-11-22(28)25(21)30-33/h2-12,14,16H,13,15H2,1H3
InChIKeyJWJPOUXEWMZXPJ-UHFFFAOYSA-N
XLogP6.88
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-Benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475026
2-(7-fluoro-1-benzothiophen-4-yl)-3H-quinazolin-4-one
CID 168552923
3-(2,3-dihydro-1H-inden-2-yl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
CID 89361368
3-(2-Cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one;ethane
CID 143475023
5-(1-Benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 174573397
3-(2-Cyclohexa-1,5-dien-1-ylethyl)-6-methyl-5-(5-methylthiophen-2-yl)-2-(2-nitrosophenyl)pyrimidin-4-one
CID 143475024

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 143475100) is 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2N=O)n(CCc2ccccc2)c(=O)c1-c1cccc2sccc12.
What is the InChIKey of 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is JWJPOUXEWMZXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2S/c1-17-24(20-9-6-12-23-19(20)14-16-34-23)27(32)31(15-13-18-7-3-2-4-8-18)26(29-17)21-10-5-11-22(28)25(21)30-33/h2-12,14,16H,13,15H2,1H3.
What are the key properties of 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 469.54 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-4-yl)-2-(3-fluoro-2-nitrosophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).