7-(3-chlorophenyl)-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

C28H26ClN3O2S — CID 46340575

About 7-(3-chlorophenyl)-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

7-(3-chlorophenyl)-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 46340575) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-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: 7-(3-chlorophenyl)-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: 46340575
• Molecular Formula: C28H26ClN3O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.14
• IUPAC Name: 7-(3-chlorophenyl)-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: COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H26ClN3O2S/c1-34-21-13-11-20(12-14-21)30-28(33)32-17-23-22-8-2-3-10-25(22)35-27(23)31-15-5-9-24(31)26(32)18-6-4-7-19(29)16-18/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)
• InChIKey: AJBWBOQJNRMMBR-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-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 7-(3-chlorophenyl)-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 46340575) is 7-(3-chlorophenyl)-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 7-(3-chlorophenyl)-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 7-(3-chlorophenyl)-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 COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(Cl)c2)cc1.

What is the InChIKey of 7-(3-chlorophenyl)-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 AJBWBOQJNRMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-34-21-13-11-20(12-14-21)30-28(33)32-17-23-22-8-2-3-10-25(22)35-27(23)31-15-5-9-24(31)26(32)18-6-4-7-19(29)16-18/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33).

What are the key properties of 7-(3-chlorophenyl)-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?

7-(3-chlorophenyl)-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 504.06 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chlorophenyl)-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 46340575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).