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

C17H17FN2OS — CID 10425900

IUPAC3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1Cc1ccccc1F
InChIInChI=1S/C17H17FN2OS/c18-13-7-3-1-5-11(13)9-20-10-19-16-15(17(20)21)12-6-2-4-8-14(12)22-16/h1,3,5,7,19H,2,4,6,8-10H2
InChIKeyMPOHTWQVSBFXCD-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.79
Rot. Bonds2

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

3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10425900) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10425900
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1Cc1ccccc1F
InChIInChI=1S/C17H17FN2OS/c18-13-7-3-1-5-11(13)9-20-10-19-16-15(17(20)21)12-6-2-4-8-14(12)22-16/h1,3,5,7,19H,2,4,6,8-10H2
InChIKeyMPOHTWQVSBFXCD-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10450067
3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10267050
1-[(2-fluorophenyl)methyl]piperazine-2,3-dione
CID 56731477
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829412
11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15988024
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
3-methyl-2-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928548
2-[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126105856
N-[(2-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 8577592
2-[[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620887
5-[(4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152142
3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4007670

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10425900) is 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1c2c(sc3c2CCCC3)NCN1Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MPOHTWQVSBFXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-13-7-3-1-5-11(13)9-20-10-19-16-15(17(20)21)12-6-2-4-8-14(12)22-16/h1,3,5,7,19H,2,4,6,8-10H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 316.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10425900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).