ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C35H30N2O5S3 — CID 18865881

About ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 18865881) has the molecular formula C35H30N2O5S3 and a molecular weight of 654.84 g/mol. Its IUPAC name is ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 18865881
• Molecular Formula: C35H30N2O5S3
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.13
• IUPAC Name: ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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(c3cccc(OCc5ccccc5)c3)c3sc(=S)[nH]c3SC42)cc1
• InChI: InChI=1S/C35H30N2O5S3/c1-2-41-34(40)19-11-13-21(14-12-19)37-32(38)27-23-16-24(28(27)33(37)39)29-26(23)25(30-31(44-29)36-35(43)45-30)20-9-6-10-22(15-20)42-17-18-7-4-3-5-8-18/h3-15,23-29H,2,16-17H2,1H3,(H,36,43)
• InChIKey: QNRMAQMYXWUJFA-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 18865881) is ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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(c3cccc(OCc5ccccc5)c3)c3sc(=S)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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 QNRMAQMYXWUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O5S3/c1-2-41-34(40)19-11-13-21(14-12-19)37-32(38)27-23-16-24(28(27)33(37)39)29-26(23)25(30-31(44-29)36-35(43)45-30)20-9-6-10-22(15-20)42-17-18-7-4-3-5-8-18/h3-15,23-29H,2,16-17H2,1H3,(H,36,43).

What are the key properties of ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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 654.84 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[13,15-dioxo-9-(3-phenylmethoxyphenyl)-6-sulfanylidene-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 18865881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).