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

C30H31N3O3S — CID 92724595

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

(7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724595) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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: (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92724595
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OC)cc2)CCCC4)cc1
• InChI: InChI=1S/C30H31N3O3S/c1-3-36-23-14-10-20(11-15-23)28-26-8-6-18-32(26)29-25(24-7-4-5-9-27(24)37-29)19-33(28)30(34)31-21-12-16-22(35-2)17-13-21/h6,8,10-18,28H,3-5,7,9,19H2,1-2H3,(H,31,34)/t28-/m0/s1
• InChIKey: XXAGLZIXAPZNBA-NDEPHWFRSA-N
• XLogP: 6.96
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724595) is (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(OC)cc2)CCCC4)cc1.

What is the InChIKey of (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 XXAGLZIXAPZNBA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-3-36-23-14-10-20(11-15-23)28-26-8-6-18-32(26)29-25(24-7-4-5-9-27(24)37-29)19-33(28)30(34)31-21-12-16-22(35-2)17-13-21/h6,8,10-18,28H,3-5,7,9,19H2,1-2H3,(H,31,34)/t28-/m0/s1.

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

(7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 513.66 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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 92724595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).