(5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C26H24ClN5OS — CID 40796407

About (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 40796407) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 40796407
• Molecular Formula: C26H24ClN5OS
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.14
• IUPAC Name: (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1
• InChI: InChI=1S/C26H24ClN5OS/c1-16-21(23(27)32(30-16)18-10-6-3-7-11-18)24-28-25(33)22-19-12-13-31(14-17-8-4-2-5-9-17)15-20(19)34-26(22)29-24/h2-11,24,29H,12-15H2,1H3,(H,28,33)/t24-/m0/s1
• InChIKey: PUCRWIJBEXLCOR-DEOSSOPVSA-N
• XLogP: 5.31
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 40796407) is (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-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 (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1NC(=O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1.

What is the InChIKey of (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is PUCRWIJBEXLCOR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-16-21(23(27)32(30-16)18-10-6-3-7-11-18)24-28-25(33)22-19-12-13-31(14-17-8-4-2-5-9-17)15-20(19)34-26(22)29-24/h2-11,24,29H,12-15H2,1H3,(H,28,33)/t24-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-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 490.03 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-(5-chloro-3-methyl-1-phenylpyrazol-4-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 40796407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).