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

C30H29N3O4S — CID 26875894

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

[2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate (PubChem CID 26875894) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 26875894
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
• SMILES: CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C30H29N3O4S/c1-3-33-15-14-22-25(17-33)38-29-26(22)28(34)31-27(32-29)19-12-13-23(24(16-19)36-4-2)37-30(35)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,16,27,32H,3-4,14-15,17H2,1-2H3,(H,31,34)/t27-/m1/s1
• InChIKey: ZQOLKVJBARGKNO-HHHXNRCGSA-N
• XLogP: 5.75
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.75
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 [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate (CID 26875894) is [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(CC)C4)N2)ccc1OC(=O)c1cccc2ccccc12.

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

The InChIKey is ZQOLKVJBARGKNO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-3-33-15-14-22-25(17-33)38-29-26(22)28(34)31-27(32-29)19-12-13-23(24(16-19)36-4-2)37-30(35)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,16,27,32H,3-4,14-15,17H2,1-2H3,(H,31,34)/t27-/m1/s1.

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

[2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 26875894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).