2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H15FN2O2S — CID 7534697

IUPAC2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccccc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H15FN2O2S/c18-11-6-2-3-7-12(11)22-9-14-19-16(21)15-10-5-1-4-8-13(10)23-17(15)20-14/h2-3,6-7H,1,4-5,8-9H2,(H,19,20,21)
InChIKeyIUPSVORNMRITIH-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.58
Rot. Bonds3

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

2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7534697) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7534697
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccccc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H15FN2O2S/c18-11-6-2-3-7-12(11)22-9-14-19-16(21)15-10-5-1-4-8-13(10)23-17(15)20-14/h2-3,6-7H,1,4-5,8-9H2,(H,19,20,21)
InChIKeyIUPSVORNMRITIH-UHFFFAOYSA-N
XLogP3.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7534697) is 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(COc2ccccc2F)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IUPSVORNMRITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-11-6-2-3-7-12(11)22-9-14-19-16(21)15-10-5-1-4-8-13(10)23-17(15)20-14/h2-3,6-7H,1,4-5,8-9H2,(H,19,20,21).
What are the key properties of 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 330.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7534697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).