3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile

C14H9N3OS — CID 10706927

IUPAC3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2ccsc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H9N3OS/c15-8-12-16-11-6-7-19-13(11)14(18)17(12)9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyVIFXCDYMGWFGKG-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.38
Rot. Bonds2

About 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile

3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 10706927) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile
PubChem CID10706927
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2ccsc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C14H9N3OS/c15-8-12-16-11-6-7-19-13(11)14(18)17(12)9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyVIFXCDYMGWFGKG-UHFFFAOYSA-N
XLogP2.38
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile?
The IUPAC name of 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile (CID 10706927) is 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile is N#Cc1nc2ccsc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile?
The InChIKey is VIFXCDYMGWFGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c15-8-12-16-11-6-7-19-13(11)14(18)17(12)9-10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile?
3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10706927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).