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

C31H33N3O2S — CID 46340653

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

7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340653) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340653
• Molecular Formula: C31H33N3O2S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.23
• IUPAC Name: 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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)NCc2ccc(C)cc2)CCCC4)c1
• InChI: InChI=1S/C31H33N3O2S/c1-3-36-24-9-6-8-23(18-24)29-27-11-7-17-33(27)30-26(25-10-4-5-12-28(25)37-30)20-34(29)31(35)32-19-22-15-13-21(2)14-16-22/h6-9,11,13-18,29H,3-5,10,12,19-20H2,1-2H3,(H,32,35)
• InChIKey: OWCYJTGTZLYHOF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340653) is 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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)NCc2ccc(C)cc2)CCCC4)c1.

What is the InChIKey of 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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 OWCYJTGTZLYHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-3-36-24-9-6-8-23(18-24)29-27-11-7-17-33(27)30-26(25-10-4-5-12-28(25)37-30)20-34(29)31(35)32-19-22-15-13-21(2)14-16-22/h6-9,11,13-18,29H,3-5,10,12,19-20H2,1-2H3,(H,32,35).

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

7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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 511.69 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxyphenyl)-N-[(4-methylphenyl)methyl]-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 46340653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).