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

C34H28N2OS — CID 174573397

IUPAC5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc2ccccc2s1
InChIInChI=1S/C34H28N2OS/c1-24-32(31-23-28-17-9-11-19-30(28)38-31)34(37)36(21-20-25-12-4-2-5-13-25)33(35-24)29-18-10-8-16-27(29)22-26-14-6-3-7-15-26/h2-19,23H,20-22H2,1H3
InChIKeyQNLFIAIPKCURJC-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.93
Rot. Bonds7

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

5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 174573397) has the molecular formula C34H28N2OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID174573397
Molecular FormulaC34H28N2OS
Molecular Weight512.68 g/mol
Exact Mass512.19
IUPAC Name5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2ccccc2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc2ccccc2s1
InChIInChI=1S/C34H28N2OS/c1-24-32(31-23-28-17-9-11-19-30(28)38-31)34(37)36(21-20-25-12-4-2-5-13-25)33(35-24)29-18-10-8-16-27(29)22-26-14-6-3-7-15-26/h2-19,23H,20-22H2,1H3
InChIKeyQNLFIAIPKCURJC-UHFFFAOYSA-N
XLogP7.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 174573397) is 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2ccccc2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc2ccccc2s1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is QNLFIAIPKCURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2OS/c1-24-32(31-23-28-17-9-11-19-30(28)38-31)34(37)36(21-20-25-12-4-2-5-13-25)33(35-24)29-18-10-8-16-27(29)22-26-14-6-3-7-15-26/h2-19,23H,20-22H2,1H3.
What are the key properties of 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 512.68 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-2-(2-benzylphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 174573397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).