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

C19H22BrN3O2S — CID 26875158

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

(5R)-5-(5-bromo-2-methoxyphenyl)-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 26875158) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is (5R)-5-(5-bromo-2-methoxyphenyl)-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 Name: (5R)-5-(5-bromo-2-methoxyphenyl)-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: 26875158
• Molecular Formula: C19H22BrN3O2S
• Molecular Weight: 436.38 g/mol
• Exact Mass: 435.06
• IUPAC Name: (5R)-5-(5-bromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: COc1ccc(Br)cc1[C@@H]1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
• InChI: InChI=1S/C19H22BrN3O2S/c1-10(2)23-7-6-12-15(9-23)26-19-16(12)18(24)21-17(22-19)13-8-11(20)4-5-14(13)25-3/h4-5,8,10,17,22H,6-7,9H2,1-3H3,(H,21,24)/t17-/m1/s1
• InChIKey: KGZQGRZFBSIMRM-QGZVFWFLSA-N
• XLogP: 4.14
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-bromo-2-methoxyphenyl)-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 (5R)-5-(5-bromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 26875158) is (5R)-5-(5-bromo-2-methoxyphenyl)-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 (5R)-5-(5-bromo-2-methoxyphenyl)-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 (5R)-5-(5-bromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc(Br)cc1[C@@H]1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1.

What is the InChIKey of (5R)-5-(5-bromo-2-methoxyphenyl)-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 KGZQGRZFBSIMRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-10(2)23-7-6-12-15(9-23)26-19-16(12)18(24)21-17(22-19)13-8-11(20)4-5-14(13)25-3/h4-5,8,10,17,22H,6-7,9H2,1-3H3,(H,21,24)/t17-/m1/s1.

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

(5R)-5-(5-bromo-2-methoxyphenyl)-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 436.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(5-bromo-2-methoxyphenyl)-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 26875158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).