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

C16H14N2O2S — CID 672225

IUPAC2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2O)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H14N2O2S/c19-11-7-3-1-5-9(11)14-17-15(20)13-10-6-2-4-8-12(10)21-16(13)18-14/h1,3,5,7,19H,2,4,6,8H2,(H,17,18,20)
InChIKeyHJSCHEMIHSSEJI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.24
Rot. Bonds1

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

2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 672225) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID672225
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2O)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H14N2O2S/c19-11-7-3-1-5-9(11)14-17-15(20)13-10-6-2-4-8-12(10)21-16(13)18-14/h1,3,5,7,19H,2,4,6,8H2,(H,17,18,20)
InChIKeyHJSCHEMIHSSEJI-UHFFFAOYSA-N
XLogP3.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 672225) is 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2O)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HJSCHEMIHSSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-11-7-3-1-5-9(11)14-17-15(20)13-10-6-2-4-8-12(10)21-16(13)18-14/h1,3,5,7,19H,2,4,6,8H2,(H,17,18,20).
What are the key properties of 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).