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

C16H13N3OS — CID 2792011

IUPAC2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C
InChIInChI=1S/C16H13N3OS/c1-10-3-4-12(7-11(10)2)13-8-21-15-14(13)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3
InChIKeyOFUZKQAUTNCHRE-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.27
Rot. Bonds2

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

2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 2792011) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID2792011
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C
InChIInChI=1S/C16H13N3OS/c1-10-3-4-12(7-11(10)2)13-8-21-15-14(13)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3
InChIKeyOFUZKQAUTNCHRE-UHFFFAOYSA-N
XLogP3.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 2792011) is 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile is Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is OFUZKQAUTNCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-10-3-4-12(7-11(10)2)13-8-21-15-14(13)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 2792011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).