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

C21H26N2O2S — CID 3545168

IUPAC7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(O)c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c1
InChIInChI=1S/C21H26N2O2S/c1-11-5-8-15(24)14(9-11)18-22-19(25)17-13-7-6-12(21(2,3)4)10-16(13)26-20(17)23-18/h5,8-9,12,18,23-24H,6-7,10H2,1-4H3,(H,22,25)
InChIKeyREGZUWSLUWBQAB-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.77
Rot. Bonds1

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

7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3545168) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3545168
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(O)c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c1
InChIInChI=1S/C21H26N2O2S/c1-11-5-8-15(24)14(9-11)18-22-19(25)17-13-7-6-12(21(2,3)4)10-16(13)26-20(17)23-18/h5,8-9,12,18,23-24H,6-7,10H2,1-4H3,(H,22,25)
InChIKeyREGZUWSLUWBQAB-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.77
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 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3545168) is 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(O)c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c1.
What is the InChIKey of 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is REGZUWSLUWBQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-11-5-8-15(24)14(9-11)18-22-19(25)17-13-7-6-12(21(2,3)4)10-16(13)26-20(17)23-18/h5,8-9,12,18,23-24H,6-7,10H2,1-4H3,(H,22,25).
What are the key properties of 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 370.52 g/mol, XLogP of 4.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(2-hydroxy-5-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3545168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).