ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C37H32ClN3O8S2 — CID 78581837

About ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 78581837) has the molecular formula C37H32ClN3O8S2 and a molecular weight of 746.26 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 78581837
• Molecular Formula: C37H32ClN3O8S2
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.13
• IUPAC Name: ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)cc5)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C37H32ClN3O8S2/c1-3-48-36(45)17-4-11-21(12-5-17)41-34(43)29-22-15-23(30(29)35(41)44)31-28(22)27(32-33(50-31)40-37(46)51-32)18-6-13-24(25(14-18)47-2)49-16-26(42)39-20-9-7-19(38)8-10-20/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,39,42)(H,40,46)
• InChIKey: ZTEPRBTWAINFSE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 78581837) is ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)cc5)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is ZTEPRBTWAINFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN3O8S2/c1-3-48-36(45)17-4-11-21(12-5-17)41-34(43)29-22-15-23(30(29)35(41)44)31-28(22)27(32-33(50-31)40-37(46)51-32)18-6-13-24(25(14-18)47-2)49-16-26(42)39-20-9-7-19(38)8-10-20/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,39,42)(H,40,46).

What are the key properties of ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 746.26 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 78581837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).