ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

C28H36N4O5S — CID 15462642

About ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 15462642) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
• PubChem CID: 15462642
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
• SMILES: CCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(=O)NC)C3
• InChI: InChI=1S/C28H36N4O5S/c1-7-31(8-2)15-19-25(27(33)37-9-3)23(17-10-11-20(35-5)21(14-17)36-6)24-18-12-13-32(28(34)29-4)16-22(18)38-26(24)30-19/h10-11,14H,7-9,12-13,15-16H2,1-6H3,(H,29,34)
• InChIKey: CFQLMFXBEYWGEM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

The IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 15462642) is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

What is the SMILES notation for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

The canonical SMILES for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(=O)NC)C3.

What is the InChIKey of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

The InChIKey is CFQLMFXBEYWGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-7-31(8-2)15-19-25(27(33)37-9-3)23(17-10-11-20(35-5)21(14-17)36-6)24-18-12-13-32(28(34)29-4)16-22(18)38-26(24)30-19/h10-11,14H,7-9,12-13,15-16H2,1-6H3,(H,29,34).

What are the key properties of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-(methylcarbamoyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 15462642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).