ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C25H27ClN4O6S — CID 24789591

About ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 24789591) has the molecular formula C25H27ClN4O6S and a molecular weight of 547.03 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 24789591
• Molecular Formula: C25H27ClN4O6S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.13
• IUPAC Name: ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1
• InChI: InChI=1S/C25H27ClN4O6S/c1-2-35-25(34)28-10-9-18-19(13-28)37-23-21(18)22(32)30(16-7-5-15(26)6-8-16)24(33)29(23)14-20(31)27-12-17-4-3-11-36-17/h5-8,17H,2-4,9-14H2,1H3,(H,27,31)
• InChIKey: STBCRPGHSFFMHE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 24789591) is ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is STBCRPGHSFFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6S/c1-2-35-25(34)28-10-9-18-19(13-28)37-23-21(18)22(32)30(16-7-5-15(26)6-8-16)24(33)29(23)14-20(31)27-12-17-4-3-11-36-17/h5-8,17H,2-4,9-14H2,1H3,(H,27,31).

What are the key properties of ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 547.03 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-chlorophenyl)-3,5-dioxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 24789591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).