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

C17H18N2O2S — CID 3623527

IUPAC2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c(O)c1
InChIInChI=1S/C17H18N2O2S/c1-9-6-7-10(12(20)8-9)15-18-16(21)14-11-4-2-3-5-13(11)22-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyQBKIJWOKOVVXNM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.50
Rot. Bonds1

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

2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3623527) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3623527
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c(O)c1
InChIInChI=1S/C17H18N2O2S/c1-9-6-7-10(12(20)8-9)15-18-16(21)14-11-4-2-3-5-13(11)22-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyQBKIJWOKOVVXNM-UHFFFAOYSA-N
XLogP3.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3623527) is 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QBKIJWOKOVVXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-9-6-7-10(12(20)8-9)15-18-16(21)14-11-4-2-3-5-13(11)22-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21).
What are the key properties of 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).