4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile

C25H23N3OS — CID 110832802

IUPAC4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile
SMILESCc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC#N)c(=O)c23)c(C)c1
InChIInChI=1S/C25H23N3OS/c1-17-10-11-20(18(2)14-17)21-16-30-24-23(21)25(29)28(13-7-6-12-26)22(27-24)15-19-8-4-3-5-9-19/h3-5,8-11,14,16H,6-7,13,15H2,1-2H3
InChIKeyNUIAZWIGGDWPJA-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.64
Rot. Bonds6

About 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile

4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile (PubChem CID 110832802) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile
PubChem CID110832802
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile
SMILESCc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC#N)c(=O)c23)c(C)c1
InChIInChI=1S/C25H23N3OS/c1-17-10-11-20(18(2)14-17)21-16-30-24-23(21)25(29)28(13-7-6-12-26)22(27-24)15-19-8-4-3-5-9-19/h3-5,8-11,14,16H,6-7,13,15H2,1-2H3
InChIKeyNUIAZWIGGDWPJA-UHFFFAOYSA-N
XLogP5.64
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39158780
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
4-[2-[(4-chlorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]butanenitrile
CID 82151993
4-[2-[(4-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]butanenitrile
CID 94758757
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
CID 30665341

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile?
The IUPAC name of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile (CID 110832802) is 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile.
What is the SMILES notation for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile?
The canonical SMILES for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile is Cc1ccc(-c2csc3nc(Cc4ccccc4)n(CCCC#N)c(=O)c23)c(C)c1.
What is the InChIKey of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile?
The InChIKey is NUIAZWIGGDWPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-17-10-11-20(18(2)14-17)21-16-30-24-23(21)25(29)28(13-7-6-12-26)22(27-24)15-19-8-4-3-5-9-19/h3-5,8-11,14,16H,6-7,13,15H2,1-2H3.
What are the key properties of 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile?
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile has a molecular weight of 413.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanenitrile is sourced from PubChem (CID 110832802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).