2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide

C37H35N3O8S2 — CID 78581048

About 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide

2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 78581048) has the molecular formula C37H35N3O8S2 and a molecular weight of 713.83 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 78581048
• Molecular Formula: C37H35N3O8S2
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.19
• IUPAC Name: 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C37H35N3O8S2/c1-4-47-26-15-18(5-14-25(26)48-17-27(41)38-19-6-10-21(45-2)11-7-19)28-29-23-16-24(32(29)49-34-33(28)50-37(44)39-34)31-30(23)35(42)40(36(31)43)20-8-12-22(46-3)13-9-20/h5-15,23-24,28-32H,4,16-17H2,1-3H3,(H,38,41)(H,39,44)
• InChIKey: XTYMEBDELKHGBE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 136.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	5.55
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 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 78581048) is 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(OC)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(OC)cc1.

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

The InChIKey is XTYMEBDELKHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O8S2/c1-4-47-26-15-18(5-14-25(26)48-17-27(41)38-19-6-10-21(45-2)11-7-19)28-29-23-16-24(32(29)49-34-33(28)50-37(44)39-34)31-30(23)35(42)40(36(31)43)20-8-12-22(46-3)13-9-20/h5-15,23-24,28-32H,4,16-17H2,1-3H3,(H,38,41)(H,39,44).

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

2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 713.83 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 78581048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).