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

C16H16N2O2S — CID 3593067

IUPAC2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(O)cc2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C16H16N2O2S/c19-10-7-5-9(6-8-10)14-17-15(20)13-11-3-1-2-4-12(11)21-16(13)18-14/h5-8,14,18-19H,1-4H2,(H,17,20)
InChIKeyPREXXSUAMALXGI-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds1

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

2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3593067) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3593067
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(O)cc2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C16H16N2O2S/c19-10-7-5-9(6-8-10)14-17-15(20)13-11-3-1-2-4-12(11)21-16(13)18-14/h5-8,14,18-19H,1-4H2,(H,17,20)
InChIKeyPREXXSUAMALXGI-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3593067) is 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2ccc(O)cc2)Nc2sc3c(c21)CCCC3.
What is the InChIKey of 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PREXXSUAMALXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-10-7-5-9(6-8-10)14-17-15(20)13-11-3-1-2-4-12(11)21-16(13)18-14/h5-8,14,18-19H,1-4H2,(H,17,20).
What are the key properties of 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 300.38 g/mol, XLogP of 3.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3593067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).