methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate

C19H23N3O5S — CID 176500203

About methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate

methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate (PubChem CID 176500203) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate
• PubChem CID: 176500203
• Molecular Formula: C19H23N3O5S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.14
• IUPAC Name: methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate
• SMILES: CCN1C(=O)CN(C)C(=O)c2c1sc1c2CCN(C(=O)C2(C(=O)OC)CC2)C1
• InChI: InChI=1S/C19H23N3O5S/c1-4-22-13(23)10-20(2)15(24)14-11-5-8-21(9-12(11)28-16(14)22)17(25)19(6-7-19)18(26)27-3/h4-10H2,1-3H3
• InChIKey: SWWCHJCRHSAWNQ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate (CID 176500203) is methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate is CCN1C(=O)CN(C)C(=O)c2c1sc1c2CCN(C(=O)C2(C(=O)OC)CC2)C1.

What is the InChIKey of methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate?

The InChIKey is SWWCHJCRHSAWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-4-22-13(23)10-20(2)15(24)14-11-5-8-21(9-12(11)28-16(14)22)17(25)19(6-7-19)18(26)27-3/h4-10H2,1-3H3.

What are the key properties of methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate?

methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 176500203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).