(7S)-7-(3-ethoxyphenyl)-N-(3-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 92724861

About (7S)-7-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-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 92724861) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (7S)-7-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-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: 92724861
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: (7S)-7-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(OC)c2)CCCC4)c1
• InChI: InChI=1S/C30H31N3O3S/c1-3-36-23-12-6-9-20(17-23)28-26-14-8-16-32(26)29-25(24-13-4-5-15-27(24)37-29)19-33(28)30(34)31-21-10-7-11-22(18-21)35-2/h6-12,14,16-18,28H,3-5,13,15,19H2,1-2H3,(H,31,34)/t28-/m0/s1
• InChIKey: VGIHMJAOFDIHJY-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-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724861) is (7S)-7-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(OC)c2)CCCC4)c1.

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

What are the key properties of (7S)-7-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-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-(3-ethoxyphenyl)-N-(3-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 92724861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).