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

C29H29N3O2S — CID 92724681

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

(7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724681) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92724681
• Molecular Formula: C29H29N3O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.20
• IUPAC Name: (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H29N3O2S/c1-19-13-15-20(16-14-19)27-24-10-7-17-31(24)28-22(21-8-3-6-12-26(21)35-28)18-32(27)29(33)30-23-9-4-5-11-25(23)34-2/h4-5,7,9-11,13-17,27H,3,6,8,12,18H2,1-2H3,(H,30,33)/t27-/m0/s1
• InChIKey: WANQGDDMQJJGQY-MHZLTWQESA-N
• XLogP: 6.87
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724681) is (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1ccc(C)cc1.

What is the InChIKey of (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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 WANQGDDMQJJGQY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-19-13-15-20(16-14-19)27-24-10-7-17-31(24)28-22(21-8-3-6-12-26(21)35-28)18-32(27)29(33)30-23-9-4-5-11-25(23)34-2/h4-5,7,9-11,13-17,27H,3,6,8,12,18H2,1-2H3,(H,30,33)/t27-/m0/s1.

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

(7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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 483.64 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-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 92724681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).