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

C31H30FN3O3S — CID 98220846

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

ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate (PubChem CID 98220846) has the molecular formula C31H30FN3O3S and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate
• PubChem CID: 98220846
• Molecular Formula: C31H30FN3O3S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.20
• IUPAC Name: ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H30FN3O3S/c1-2-38-28(36)17-20-12-14-23(15-13-20)33-31(37)35-19-25-24-9-3-4-11-27(24)39-30(25)34-16-6-10-26(34)29(35)21-7-5-8-22(32)18-21/h5-8,10,12-16,18,29H,2-4,9,11,17,19H2,1H3,(H,33,37)/t29-/m0/s1
• InChIKey: XSBPPQGJORTUEP-LJAQVGFWSA-N
• XLogP: 6.80
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate (CID 98220846) is ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2cccc(F)c2)cc1.

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

The InChIKey is XSBPPQGJORTUEP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30FN3O3S/c1-2-38-28(36)17-20-12-14-23(15-13-20)33-31(37)35-19-25-24-9-3-4-11-27(24)39-30(25)34-16-6-10-26(34)29(35)21-7-5-8-22(32)18-21/h5-8,10,12-16,18,29H,2-4,9,11,17,19H2,1H3,(H,33,37)/t29-/m0/s1.

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

ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate has a molecular weight of 543.66 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(7S)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 98220846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).