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

C30H28FN3O3S — CID 98220626

About ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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 98220626) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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: 98220626
• Molecular Formula: C30H28FN3O3S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.18
• IUPAC Name: ethyl 3-[[(7S)-7-(4-fluorophenyl)-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)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C30H28FN3O3S/c1-2-37-29(35)20-7-5-8-22(17-20)32-30(36)34-18-24-23-9-3-4-11-26(23)38-28(24)33-16-6-10-25(33)27(34)19-12-14-21(31)15-13-19/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,32,36)/t27-/m0/s1
• InChIKey: WMYZRRYPEVDIBS-MHZLTWQESA-N
• XLogP: 6.87
• 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	529.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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 98220626) is ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(F)cc2)c1.

What is the InChIKey of ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 WMYZRRYPEVDIBS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28FN3O3S/c1-2-37-29(35)20-7-5-8-22(17-20)32-30(36)34-18-24-23-9-3-4-11-26(23)38-28(24)33-16-6-10-25(33)27(34)19-12-14-21(31)15-13-19/h5-8,10,12-17,27H,2-4,9,11,18H2,1H3,(H,32,36)/t27-/m0/s1.

What are the key properties of ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 3-[[(7S)-7-(4-fluorophenyl)-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 529.64 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(7S)-7-(4-fluorophenyl)-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 98220626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).