(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H23N3OS — CID 1391329

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

(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1391329) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 1391329
• Molecular Formula: C19H23N3OS
• Molecular Weight: 341.48 g/mol
• Exact Mass: 341.16
• IUPAC Name: (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC(C)c1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
• InChI: InChI=1S/C19H23N3OS/c1-11(2)12-4-6-13(7-5-12)17-20-18(23)16-14-8-9-22(3)10-15(14)24-19(16)21-17/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)/t17-/m1/s1
• InChIKey: YEMXBUZCBRKZQE-QGZVFWFLSA-N
• XLogP: 3.71
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1391329) is (5R)-11-methyl-5-(4-propan-2-ylphenyl)-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 (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)c1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1.

What is the InChIKey of (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is YEMXBUZCBRKZQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-11(2)12-4-6-13(7-5-12)17-20-18(23)16-14-8-9-22(3)10-15(14)24-19(16)21-17/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)/t17-/m1/s1.

What are the key properties of (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 341.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1391329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).