N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C31H33N3O4S — CID 46340286

About N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340286) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340286
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OC)c(OC)c2)CCCC4)cc1
• InChI: InChI=1S/C31H33N3O4S/c1-4-38-22-14-11-20(12-15-22)29-25-9-7-17-33(25)30-24(23-8-5-6-10-28(23)39-30)19-34(29)31(35)32-21-13-16-26(36-2)27(18-21)37-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35)
• InChIKey: ZDJBNLITWRYIDK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340286) is N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OC)c(OC)c2)CCCC4)cc1.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is ZDJBNLITWRYIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-4-38-22-14-11-20(12-15-22)29-25-9-7-17-33(25)30-24(23-8-5-6-10-28(23)39-30)19-34(29)31(35)32-21-13-16-26(36-2)27(18-21)37-3/h7,9,11-18,29H,4-6,8,10,19H2,1-3H3,(H,32,35).

What are the key properties of N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).