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

C17H16N2O2S — CID 686364

IUPAC2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16N2O2S/c20-16-15-12-8-4-5-9-13(12)22-17(15)19-14(18-16)10-21-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19,20)
InChIKeyFHMRKIFUOTZLRC-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.44
Rot. Bonds3

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

2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 686364) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID686364
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16N2O2S/c20-16-15-12-8-4-5-9-13(12)22-17(15)19-14(18-16)10-21-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19,20)
InChIKeyFHMRKIFUOTZLRC-UHFFFAOYSA-N
XLogP3.44
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 686364) is 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(COc2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FHMRKIFUOTZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-16-15-12-8-4-5-9-13(12)22-17(15)19-14(18-16)10-21-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,19,20).
What are the key properties of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).