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

C29H28ClN3O2S — CID 46340632

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

N-(4-chlorophenyl)-7-(3-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 46340632) has the molecular formula C29H28ClN3O2S and a molecular weight of 518.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(3-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-(4-chlorophenyl)-7-(3-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: 46340632
• Molecular Formula: C29H28ClN3O2S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-(4-chlorophenyl)-7-(3-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1cccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(Cl)cc2)CCCC4)c1
• InChI: InChI=1S/C29H28ClN3O2S/c1-2-35-22-8-5-7-19(17-22)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)36-28)18-33(27)29(34)31-21-14-12-20(30)13-15-21/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,31,34)
• InChIKey: KJRYJXADITUJIS-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(3-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-(4-chlorophenyl)-7-(3-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340632) is N-(4-chlorophenyl)-7-(3-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-(4-chlorophenyl)-7-(3-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-(4-chlorophenyl)-7-(3-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1cccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(Cl)cc2)CCCC4)c1.

What is the InChIKey of N-(4-chlorophenyl)-7-(3-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 KJRYJXADITUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2S/c1-2-35-22-8-5-7-19(17-22)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)36-28)18-33(27)29(34)31-21-14-12-20(30)13-15-21/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,31,34).

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

N-(4-chlorophenyl)-7-(3-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 518.08 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-7-(3-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 46340632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).