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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Related Compounds

4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile
CID 10824395
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
3-benzyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 40820266
3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686605
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
CID 121215728
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
3-ethyl-4-oxoquinazoline-2-carbonitrile
CID 10655605

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).