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

C16H14N2O2S — CID 714750

IUPAC2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H14N2O2S/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/h5-8,19H,1-4H2,(H,17,18,20)
InChIKeyOJQGZRUBLIAVFY-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.24
Rot. Bonds1

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

2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 714750) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID714750
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H14N2O2S/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/h5-8,19H,1-4H2,(H,17,18,20)
InChIKeyOJQGZRUBLIAVFY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
2-(4-Hydroxy-3,5-Dimethylphenyl)-7-Methyl-5,6,7,8-Tetrahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-4(3h)-One
CID 135567026
2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6236106
2-(4-hydroxyphenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2484117
2-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 775010
2-(4-Hydroxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
CID 136120383
4-[(E)-2-cyano-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 6144007
2-(4-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 11702125
2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 631160
2-(3-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 723220
2-(2-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44388828

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 714750) is 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OJQGZRUBLIAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/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/h5-8,19H,1-4H2,(H,17,18,20).
What are the key properties of 2-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-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-(4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 714750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).