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

C17H18N2O2S — CID 660280

IUPAC2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O
InChIInChI=1S/C17H18N2O2S/c1-19-15(10-6-2-4-8-12(10)20)18-16-14(17(19)21)11-7-3-5-9-13(11)22-16/h2,4,6,8,15,18,20H,3,5,7,9H2,1H3
InChIKeyXTTLCCJIPCNMHW-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.53
Rot. Bonds1

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

2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 660280) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID660280
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O
InChIInChI=1S/C17H18N2O2S/c1-19-15(10-6-2-4-8-12(10)20)18-16-14(17(19)21)11-7-3-5-9-13(11)22-16/h2,4,6,8,15,18,20H,3,5,7,9H2,1H3
InChIKeyXTTLCCJIPCNMHW-UHFFFAOYSA-N
XLogP3.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 660280) is 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN1C(=O)c2c(sc3c2CCCC3)NC1c1ccccc1O.
What is the InChIKey of 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XTTLCCJIPCNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-19-15(10-6-2-4-8-12(10)20)18-16-14(17(19)21)11-7-3-5-9-13(11)22-16/h2,4,6,8,15,18,20H,3,5,7,9H2,1H3.
What are the key properties of 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-3-methyl-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 660280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).