3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile

C18H17N3OS — CID 39158757

IUPAC3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
SMILESCc1ccc(-c2c(C)sc3nc(C)n(CCC#N)c(=O)c23)cc1
InChIInChI=1S/C18H17N3OS/c1-11-5-7-14(8-6-11)15-12(2)23-17-16(15)18(22)21(10-4-9-19)13(3)20-17/h5-8H,4,10H2,1-3H3
InChIKeyRNKRMPNUCGKCMS-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.96
Rot. Bonds3

About 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile

3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile (PubChem CID 39158757) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
PubChem CID39158757
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
SMILESCc1ccc(-c2c(C)sc3nc(C)n(CCC#N)c(=O)c23)cc1
InChIInChI=1S/C18H17N3OS/c1-11-5-7-14(8-6-11)15-12(2)23-17-16(15)18(22)21(10-4-9-19)13(3)20-17/h5-8H,4,10H2,1-3H3
InChIKeyRNKRMPNUCGKCMS-UHFFFAOYSA-N
XLogP3.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39159035
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
CID 8672142
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898408
2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
CID 78821101
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987
3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
CID 39159403
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 23411280

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The IUPAC name of 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile (CID 39158757) is 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The canonical SMILES for 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile is Cc1ccc(-c2c(C)sc3nc(C)n(CCC#N)c(=O)c23)cc1.
What is the InChIKey of 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The InChIKey is RNKRMPNUCGKCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-11-5-7-14(8-6-11)15-12(2)23-17-16(15)18(22)21(10-4-9-19)13(3)20-17/h5-8H,4,10H2,1-3H3.
What are the key properties of 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile has a molecular weight of 323.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile is sourced from PubChem (CID 39158757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).