3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H19FN2OS — CID 138967884

IUPAC3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(-c2ccc(F)cc2)n1Cc1ccccc1)CCCC3
InChIInChI=1S/C23H19FN2OS/c24-17-12-10-16(11-13-17)21-25-22-20(18-8-4-5-9-19(18)28-22)23(27)26(21)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyGBYAQZKVJTVWEA-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.19
Rot. Bonds3

About 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 138967884) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID138967884
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(-c2ccc(F)cc2)n1Cc1ccccc1)CCCC3
InChIInChI=1S/C23H19FN2OS/c24-17-12-10-16(11-13-17)21-25-22-20(18-8-4-5-9-19(18)28-22)23(27)26(21)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2
InChIKeyGBYAQZKVJTVWEA-UHFFFAOYSA-N
XLogP5.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 138967884) is 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(-c2ccc(F)cc2)n1Cc1ccccc1)CCCC3.
What is the InChIKey of 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GBYAQZKVJTVWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c24-17-12-10-16(11-13-17)21-25-22-20(18-8-4-5-9-19(18)28-22)23(27)26(21)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2.
What are the key properties of 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.48 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138967884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).