ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

C31H31N3O3S — CID 92724701

About ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (PubChem CID 92724701) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• PubChem CID: 92724701
• Molecular Formula: C31H31N3O3S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.21
• IUPAC Name: ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H31N3O3S/c1-3-37-30(35)22-14-16-23(17-15-22)32-31(36)34-19-25-24-7-4-5-9-27(24)38-29(25)33-18-6-8-26(33)28(34)21-12-10-20(2)11-13-21/h6,8,10-18,28H,3-5,7,9,19H2,1-2H3,(H,32,36)/t28-/m0/s1
• InChIKey: BCOUKTLUKDFBCR-NDEPHWFRSA-N
• XLogP: 7.04
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (CID 92724701) is ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(C)cc2)cc1.

What is the InChIKey of ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The InChIKey is BCOUKTLUKDFBCR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-3-37-30(35)22-14-16-23(17-15-22)32-31(36)34-19-25-24-7-4-5-9-27(24)38-29(25)33-18-6-8-26(33)28(34)21-12-10-20(2)11-13-21/h6,8,10-18,28H,3-5,7,9,19H2,1-2H3,(H,32,36)/t28-/m0/s1.

What are the key properties of ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate has a molecular weight of 525.67 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 92724701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).