3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H10F2N2OS — CID 95920762

IUPAC3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2ncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H10F2N2OS/c18-12-6-5-10(7-13(12)19)8-21-9-20-15-11-3-1-2-4-14(11)23-16(15)17(21)22/h1-7,9H,8H2
InChIKeyAPZCGGNKGHREPL-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.94
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 95920762) has the molecular formula C17H10F2N2OS and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID95920762
Molecular FormulaC17H10F2N2OS
Molecular Weight328.34 g/mol
Exact Mass328.05
IUPAC Name3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2ncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H10F2N2OS/c18-12-6-5-10(7-13(12)19)8-21-9-20-15-11-3-1-2-4-14(11)23-16(15)17(21)22/h1-7,9H,8H2
InChIKeyAPZCGGNKGHREPL-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331757
N-butyl-2-(4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 95920755
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
1-[(3,4-difluorophenyl)methyl]benzimidazole-4-carboxamide
CID 142567283
3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 99827301
5-amino-6-chloro-3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 114012811
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 166429148
1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione
CID 95921598
5-[(2-fluorophenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 40683073
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 170722026
1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 95917972

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 95920762) is 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2ncn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is APZCGGNKGHREPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2OS/c18-12-6-5-10(7-13(12)19)8-21-9-20-15-11-3-1-2-4-14(11)23-16(15)17(21)22/h1-7,9H,8H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 328.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).