2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C29H30N4O5S2 — CID 46506650

About 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 46506650) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 46506650
• Molecular Formula: C29H30N4O5S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.17
• IUPAC Name: 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)=O)C4)cc1OC
• InChI: InChI=1S/C29H30N4O5S2/c1-18(34)32-14-12-21-24(16-32)40-27-26(21)28(36)33(20-7-5-4-6-8-20)29(31-27)39-17-25(35)30-13-11-19-9-10-22(37-2)23(15-19)38-3/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,35)
• InChIKey: YNBLEYRJOSCRQU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 46506650) is 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)=O)C4)cc1OC.

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

The InChIKey is YNBLEYRJOSCRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-18(34)32-14-12-21-24(16-32)40-27-26(21)28(36)33(20-7-5-4-6-8-20)29(31-27)39-17-25(35)30-13-11-19-9-10-22(37-2)23(15-19)38-3/h4-10,15H,11-14,16-17H2,1-3H3,(H,30,35).

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

2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 578.72 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).