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

C17H18N2O2S — CID 3623530

IUPAC2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1O
InChIInChI=1S/C17H18N2O2S/c1-9-5-4-7-11(14(9)20)15-18-16(21)13-10-6-2-3-8-12(10)22-17(13)19-15/h4-5,7,15,19-20H,2-3,6,8H2,1H3,(H,18,21)
InChIKeyNDBBSBQHXHPYOK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.50
Rot. Bonds1

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

2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3623530) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3623530
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1O
InChIInChI=1S/C17H18N2O2S/c1-9-5-4-7-11(14(9)20)15-18-16(21)13-10-6-2-3-8-12(10)22-17(13)19-15/h4-5,7,15,19-20H,2-3,6,8H2,1H3,(H,18,21)
InChIKeyNDBBSBQHXHPYOK-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3623530) is 2-(2-hydroxy-3-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-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(C2NC(=O)c3c(sc4c3CCCC4)N2)c1O.
What is the InChIKey of 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NDBBSBQHXHPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-9-5-4-7-11(14(9)20)15-18-16(21)13-10-6-2-3-8-12(10)22-17(13)19-15/h4-5,7,15,19-20H,2-3,6,8H2,1H3,(H,18,21).
What are the key properties of 2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-hydroxy-3-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-3-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3623530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).