3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile

C14H8FN3OS — CID 17488045

IUPAC3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc3ccsc3c2=O)c(F)c1
InChIInChI=1S/C14H8FN3OS/c15-11-5-9(6-16)1-2-10(11)7-18-8-17-12-3-4-20-13(12)14(18)19/h1-5,8H,7H2
InChIKeyXYLFMISOKQXOLN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.52
Rot. Bonds2

About 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile

3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile (PubChem CID 17488045) has the molecular formula C14H8FN3OS and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
PubChem CID17488045
Molecular FormulaC14H8FN3OS
Molecular Weight285.30 g/mol
Exact Mass285.04
IUPAC Name3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cnc3ccsc3c2=O)c(F)c1
InChIInChI=1S/C14H8FN3OS/c15-11-5-9(6-16)1-2-10(11)7-18-8-17-12-3-4-20-13(12)14(18)19/h1-5,8H,7H2
InChIKeyXYLFMISOKQXOLN-UHFFFAOYSA-N
XLogP2.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-Fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 16024234
2-[(3-Fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 3666948
2-(benzylsulfanyl)-3-methylthieno[3,2-d]pyrimidin-4(3H)-one
CID 3799614
2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-3-[(4-methylphenyl)methyl]-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 3284787
3-(3-Methylbutyl)-2-{[(4-methylphenyl)methyl]sulfanyl}-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 3648171
3-(2-fluorobenzyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 3706418
3-Benzyl-2-{[2-(2-ethylpiperidin-1-YL)-2-oxoethyl]sulfanyl}-3H,4H-thieno[3,2-D]pyrimidin-4-one
CID 4069608
N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 4124962
2-{[3-(2-fluorobenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(4-methylbenzyl)acetamide
CID 4135187
2-(3,3-Dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 4135197
2-(benzylthio)-3-sec-butylthieno[3,2-d]pyrimidin-4(3H)-one
CID 4997264
3-Butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4997266

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile (CID 17488045) is 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cnc3ccsc3c2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The InChIKey is XYLFMISOKQXOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3OS/c15-11-5-9(6-16)1-2-10(11)7-18-8-17-12-3-4-20-13(12)14(18)19/h1-5,8H,7H2.
What are the key properties of 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 17488045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).