2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C31H27ClN4O3S2 — CID 18849463

About 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 18849463) has the molecular formula C31H27ClN4O3S2 and a molecular weight of 603.17 g/mol. Its IUPAC name is 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 18849463
• Molecular Formula: C31H27ClN4O3S2
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.12
• IUPAC Name: 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1
• InChI: InChI=1S/C31H27ClN4O3S2/c1-39-24-13-11-23(12-14-24)36-30(38)28-25-15-16-35(17-20-5-3-2-4-6-20)18-26(25)41-29(28)34-31(36)40-19-27(37)33-22-9-7-21(32)8-10-22/h2-14H,15-19H2,1H3,(H,33,37)
• InChIKey: ZDMZIPKAXFNOCR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 18849463) is 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1.

What is the InChIKey of 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The InChIKey is ZDMZIPKAXFNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3S2/c1-39-24-13-11-23(12-14-24)36-30(38)28-25-15-16-35(17-20-5-3-2-4-6-20)18-26(25)41-29(28)34-31(36)40-19-27(37)33-22-9-7-21(32)8-10-22/h2-14H,15-19H2,1H3,(H,33,37).

What are the key properties of 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 603.17 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 18849463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).