ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate

C21H19N3O4S2 — CID 3579780

About ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 3579780) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 3579780
• Molecular Formula: C21H19N3O4S2
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.08
• IUPAC Name: ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)sc(C)c1CC
• InChI: InChI=1S/C21H19N3O4S2/c1-4-12-11(3)29-19(16(12)21(27)28-5-2)23-17(25)14-10-13-18(30-14)22-15-8-6-7-9-24(15)20(13)26/h6-10H,4-5H2,1-3H3,(H,23,25)
• InChIKey: FUMRPTMDLSDXHT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate (CID 3579780) is ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)sc(C)c1CC.

What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate?

The InChIKey is FUMRPTMDLSDXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-4-12-11(3)29-19(16(12)21(27)28-5-2)23-17(25)14-10-13-18(30-14)22-15-8-6-7-9-24(15)20(13)26/h6-10H,4-5H2,1-3H3,(H,23,25).

What are the key properties of ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate?

ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3579780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).