butyl 2-[9-(4-hydroxyphenyl)-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]acetate

C25H26N2O6S2 — CID 18861704

About butyl 2-[9-(4-hydroxyphenyl)-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]acetate

butyl 2-[9-(4-hydroxyphenyl)-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]acetate (PubChem CID 18861704) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is butyl 2-[9-(4-hydroxyphenyl)-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]acetate.

Molecular Properties

• Compound Name: butyl 2-[9-(4-hydroxyphenyl)-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]acetate
• PubChem CID: 18861704
• Molecular Formula: C25H26N2O6S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.12
• IUPAC Name: butyl 2-[9-(4-hydroxyphenyl)-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]acetate
• SMILES: CCCCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(O)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C25H26N2O6S2/c1-2-3-8-33-15(29)10-27-23(30)18-13-9-14(19(18)24(27)31)20-17(13)16(11-4-6-12(28)7-5-11)21-22(34-20)26-25(32)35-21/h4-7,13-14,16-20,28H,2-3,8-10H2,1H3,(H,26,32)
• InChIKey: WCZRHFBEAJRCAV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[9-(4-hydroxyphenyl)-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]acetate?

The IUPAC name of butyl 2-[9-(4-hydroxyphenyl)-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]acetate (CID 18861704) is butyl 2-[9-(4-hydroxyphenyl)-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]acetate.

What is the SMILES notation for butyl 2-[9-(4-hydroxyphenyl)-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]acetate?

The canonical SMILES for butyl 2-[9-(4-hydroxyphenyl)-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]acetate is CCCCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(O)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of butyl 2-[9-(4-hydroxyphenyl)-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]acetate?

The InChIKey is WCZRHFBEAJRCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-2-3-8-33-15(29)10-27-23(30)18-13-9-14(19(18)24(27)31)20-17(13)16(11-4-6-12(28)7-5-11)21-22(34-20)26-25(32)35-21/h4-7,13-14,16-20,28H,2-3,8-10H2,1H3,(H,26,32).

What are the key properties of butyl 2-[9-(4-hydroxyphenyl)-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]acetate?

butyl 2-[9-(4-hydroxyphenyl)-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]acetate has a molecular weight of 514.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[9-(4-hydroxyphenyl)-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]acetate is sourced from PubChem (CID 18861704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).