2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C33H31N3OS — CID 57480131

IUPAC2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(Cc2cc3cc(C)ccc3s2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H31N3OS/c1-4-5-10-31-30(18-24-12-14-25(15-13-24)29-9-7-6-8-26(29)20-34)33(37)36(23(3)35-31)21-28-19-27-17-22(2)11-16-32(27)38-28/h6-9,11-17,19H,4-5,10,18,21H2,1-3H3
InChIKeyNWGFVKFXEGJOEA-UHFFFAOYSA-N
MW517.70 g/mol
LogP7.60
Rot. Bonds8

About 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57480131) has the molecular formula C33H31N3OS and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57480131
Molecular FormulaC33H31N3OS
Molecular Weight517.70 g/mol
Exact Mass517.22
IUPAC Name2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(Cc2cc3cc(C)ccc3s2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H31N3OS/c1-4-5-10-31-30(18-24-12-14-25(15-13-24)29-9-7-6-8-26(29)20-34)33(37)36(23(3)35-31)21-28-19-27-17-22(2)11-16-32(27)38-28/h6-9,11-17,19H,4-5,10,18,21H2,1-3H3
InChIKeyNWGFVKFXEGJOEA-UHFFFAOYSA-N
XLogP7.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57480131) is 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(Cc2cc3cc(C)ccc3s2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is NWGFVKFXEGJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3OS/c1-4-5-10-31-30(18-24-12-14-25(15-13-24)29-9-7-6-8-26(29)20-34)33(37)36(23(3)35-31)21-28-19-27-17-22(2)11-16-32(27)38-28/h6-9,11-17,19H,4-5,10,18,21H2,1-3H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 517.70 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-1-[(5-methyl-1-benzothiophen-2-yl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57480131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).