2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H19FN2OS — CID 23848294

IUPAC2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCC2=C(C1)SC1NC(c3cccc(F)c3)NC(=O)C21
InChIInChI=1S/C17H19FN2OS/c1-9-5-6-12-13(7-9)22-17-14(12)16(21)19-15(20-17)10-3-2-4-11(18)8-10/h2-4,8-9,14-15,17,20H,5-7H2,1H3,(H,19,21)
InChIKeyNMCHPNAVHYDDON-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.31
Rot. Bonds1

About 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23848294) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23848294
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCC2=C(C1)SC1NC(c3cccc(F)c3)NC(=O)C21
InChIInChI=1S/C17H19FN2OS/c1-9-5-6-12-13(7-9)22-17-14(12)16(21)19-15(20-17)10-3-2-4-11(18)8-10/h2-4,8-9,14-15,17,20H,5-7H2,1H3,(H,19,21)
InChIKeyNMCHPNAVHYDDON-UHFFFAOYSA-N
XLogP3.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23848294) is 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCC2=C(C1)SC1NC(c3cccc(F)c3)NC(=O)C21.
What is the InChIKey of 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NMCHPNAVHYDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-9-5-6-12-13(7-9)22-17-14(12)16(21)19-15(20-17)10-3-2-4-11(18)8-10/h2-4,8-9,14-15,17,20H,5-7H2,1H3,(H,19,21).
What are the key properties of 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 318.42 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).