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

C17H15N3OS — CID 39159035

IUPAC3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
SMILESCc1ccc(-c2c(C)sc3ncn(CCC#N)c(=O)c23)cc1
InChIInChI=1S/C17H15N3OS/c1-11-4-6-13(7-5-11)14-12(2)22-16-15(14)17(21)20(10-19-16)9-3-8-18/h4-7,10H,3,9H2,1-2H3
InChIKeyLJHALSYNUMMXLG-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.66
Rot. Bonds3

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

3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile (PubChem CID 39159035) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
PubChem CID39159035
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
SMILESCc1ccc(-c2c(C)sc3ncn(CCC#N)c(=O)c23)cc1
InChIInChI=1S/C17H15N3OS/c1-11-4-6-13(7-5-11)14-12(2)22-16-15(14)17(21)20(10-19-16)9-3-8-18/h4-7,10H,3,9H2,1-2H3
InChIKeyLJHALSYNUMMXLG-UHFFFAOYSA-N
XLogP3.66
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39158757
3-(2-cyanoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39159078
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 7731798
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39159315
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481
3-(16-oxo-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13-hexaen-15-yl)propanenitrile
CID 39159324
N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The IUPAC name of 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile (CID 39159035) is 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The canonical SMILES for 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile is Cc1ccc(-c2c(C)sc3ncn(CCC#N)c(=O)c23)cc1.
What is the InChIKey of 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
The InChIKey is LJHALSYNUMMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11-4-6-13(7-5-11)14-12(2)22-16-15(14)17(21)20(10-19-16)9-3-8-18/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile?
3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile has a molecular weight of 309.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile is sourced from PubChem (CID 39159035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).