ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

C29H30N2O5S2 — CID 16636592

About ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 16636592) has the molecular formula C29H30N2O5S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• PubChem CID: 16636592
• Molecular Formula: C29H30N2O5S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.16
• IUPAC Name: ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccccc2OC)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C29H30N2O5S2/c1-3-36-28(33)16-10-12-19(13-11-16)30-22(32)15-31-27-26(38-29(31)34)24(20-6-4-5-7-21(20)35-2)23-17-8-9-18(14-17)25(23)37-27/h4-7,10-13,17-18,23-25H,3,8-9,14-15H2,1-2H3,(H,30,32)
• InChIKey: YYSKEHZJJWRYAF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 16636592) is ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccccc2OC)C2C4CCC(C4)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The InChIKey is YYSKEHZJJWRYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S2/c1-3-36-28(33)16-10-12-19(13-11-16)30-22(32)15-31-27-26(38-29(31)34)24(20-6-4-5-7-21(20)35-2)23-17-8-9-18(14-17)25(23)37-27/h4-7,10-13,17-18,23-25H,3,8-9,14-15H2,1-2H3,(H,30,32).

What are the key properties of ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 550.70 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(9S)-9-(2-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).