5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H23N3O2S — CID 3481880

IUPAC5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(O)c(C2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1
InChIInChI=1S/C19H23N3O2S/c1-10(2)22-7-6-12-15(9-22)25-19-16(12)18(24)20-17(21-19)13-8-11(3)4-5-14(13)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)
InChIKeyWGKYPIFZIFRCJG-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.38
Rot. Bonds2

About 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3481880) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3481880
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(O)c(C2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1
InChIInChI=1S/C19H23N3O2S/c1-10(2)22-7-6-12-15(9-22)25-19-16(12)18(24)20-17(21-19)13-8-11(3)4-5-14(13)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)
InChIKeyWGKYPIFZIFRCJG-UHFFFAOYSA-N
XLogP3.38
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3481880) is 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc(O)c(C2NC(=O)c3c(sc4c3CCN(C(C)C)C4)N2)c1.
What is the InChIKey of 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is WGKYPIFZIFRCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-10(2)22-7-6-12-15(9-22)25-19-16(12)18(24)20-17(21-19)13-8-11(3)4-5-14(13)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24).
What are the key properties of 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 357.48 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3481880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).