2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

C32H30ClN3OS — CID 71080073

IUPAC2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(CC2=CSC3C=CC(Cl)=CC23)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C32H30ClN3OS/c1-3-4-9-30-29(16-22-10-12-23(13-11-22)27-8-6-5-7-24(27)18-34)32(37)36(21(2)35-30)19-25-20-38-31-15-14-26(33)17-28(25)31/h5-8,10-15,17,20,28,31H,3-4,9,16,19H2,1-2H3
InChIKeyYJVITPDZVHTVTO-UHFFFAOYSA-N
MW540.13 g/mol
LogP7.33
Rot. Bonds8

About 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 71080073) has the molecular formula C32H30ClN3OS and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID71080073
Molecular FormulaC32H30ClN3OS
Molecular Weight540.13 g/mol
Exact Mass539.18
IUPAC Name2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)n(CC2=CSC3C=CC(Cl)=CC23)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C32H30ClN3OS/c1-3-4-9-30-29(16-22-10-12-23(13-11-22)27-8-6-5-7-24(27)18-34)32(37)36(21(2)35-30)19-25-20-38-31-15-14-26(33)17-28(25)31/h5-8,10-15,17,20,28,31H,3-4,9,16,19H2,1-2H3
InChIKeyYJVITPDZVHTVTO-UHFFFAOYSA-N
XLogP7.33
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
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CID 70953168
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 71080073) is 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)n(CC2=CSC3C=CC(Cl)=CC23)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is YJVITPDZVHTVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3OS/c1-3-4-9-30-29(16-22-10-12-23(13-11-22)27-8-6-5-7-24(27)18-34)32(37)36(21(2)35-30)19-25-20-38-31-15-14-26(33)17-28(25)31/h5-8,10-15,17,20,28,31H,3-4,9,16,19H2,1-2H3.
What are the key properties of 2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 540.13 g/mol, XLogP of 7.33, 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-1-[(5-chloro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 71080073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).