ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

C26H30N4O3S — CID 92749824

About ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate

ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (PubChem CID 92749824) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• PubChem CID: 92749824
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@@H]1CC
• InChI: InChI=1S/C26H30N4O3S/c1-4-21-22-11-8-13-29(22)24-19(17-12-14-28(3)16-23(17)34-24)15-30(21)26(32)27-20-10-7-6-9-18(20)25(31)33-5-2/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,27,32)/t21-/m0/s1
• InChIKey: RRWZBTHRRDPQRF-NRFANRHFSA-N
• XLogP: 5.20
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The IUPAC name of ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (CID 92749824) is ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[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 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@@H]1CC.

What is the InChIKey of ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The InChIKey is RRWZBTHRRDPQRF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-21-22-11-8-13-29(22)24-19(17-12-14-28(3)16-23(17)34-24)15-30(21)26(32)27-20-10-7-6-9-18(20)25(31)33-5-2/h6-11,13,21H,4-5,12,14-16H2,1-3H3,(H,27,32)/t21-/m0/s1.

What are the key properties of ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate has a molecular weight of 478.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(7S)-7-ethyl-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 92749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).