ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate

C35H28N2O5S — CID 124538662

About ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124538662) has the molecular formula C35H28N2O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 124538662
• Molecular Formula: C35H28N2O5S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.17
• IUPAC Name: ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3OC)C3=C(N=4)c4ccccc4CC3)o2)cc1
• InChI: InChI=1S/C35H28N2O5S/c1-3-41-34(39)23-14-12-22(13-15-23)28-19-17-24(42-28)20-30-33(38)37-32(26-10-6-7-11-29(26)40-2)27-18-16-21-8-4-5-9-25(21)31(27)36-35(37)43-30/h4-15,17,19-20,32H,3,16,18H2,1-2H3/b30-20+/t32-/m0/s1
• InChIKey: IFCMTJFIPNDZEI-AOFXREQWSA-N
• XLogP: 5.76
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate (CID 124538662) is ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3OC)C3=C(N=4)c4ccccc4CC3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is IFCMTJFIPNDZEI-AOFXREQWSA-N. The full InChI is InChI=1S/C35H28N2O5S/c1-3-41-34(39)23-14-12-22(13-15-23)28-19-17-24(42-28)20-30-33(38)37-32(26-10-6-7-11-29(26)40-2)27-18-16-21-8-4-5-9-25(21)31(27)36-35(37)43-30/h4-15,17,19-20,32H,3,16,18H2,1-2H3/b30-20+/t32-/m0/s1.

What are the key properties of ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 588.69 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[(11R)-11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124538662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).