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

C30H31N3O3S2 — CID 98220532

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

(7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 98220532) has the molecular formula C30H31N3O3S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 98220532
• Molecular Formula: C30H31N3O3S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.18
• IUPAC Name: (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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)-n3cccc3[C@@H]2c2ccc(SC)cc2)c(OC)c1
• InChI: InChI=1S/C30H31N3O3S2/c1-35-20-12-15-24(26(17-20)36-2)31-30(34)33-18-23-22-7-4-5-9-27(22)38-29(23)32-16-6-8-25(32)28(33)19-10-13-21(37-3)14-11-19/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: UGDCROSHJHAUBX-NDEPHWFRSA-N
• XLogP: 7.29
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 98220532) is (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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)-n3cccc3[C@@H]2c2ccc(SC)cc2)c(OC)c1.

What is the InChIKey of (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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 UGDCROSHJHAUBX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O3S2/c1-35-20-12-15-24(26(17-20)36-2)31-30(34)33-18-23-22-7-4-5-9-27(22)38-29(23)32-16-6-8-25(32)28(33)19-10-13-21(37-3)14-11-19/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,31,34)/t28-/m0/s1.

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

(7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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 545.73 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-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 98220532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).