ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C29H25N3O5S — CID 3775033

About ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3775033) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 3775033
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-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)NC(c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1
• InChI: InChI=1S/C29H25N3O5S/c1-2-36-29(35)32-15-14-22-23(16-32)38-27-24(22)26(33)30-25(31-27)18-10-12-19(13-11-18)37-28(34)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,25,31H,2,14-16H2,1H3,(H,30,33)
• InChIKey: FDVWGPGSJYTTRM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3775033) is ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-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 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-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)NC(c2ccc(OC(=O)c4cccc5ccccc45)cc2)N3)C1.

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

The InChIKey is FDVWGPGSJYTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-2-36-29(35)32-15-14-22-23(16-32)38-27-24(22)26(33)30-25(31-27)18-10-12-19(13-11-18)37-28(34)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,25,31H,2,14-16H2,1H3,(H,30,33).

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

ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(naphthalene-1-carbonyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3775033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).