ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

C23H22N2O5S3 — CID 18865543

About ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (PubChem CID 18865543) has the molecular formula C23H22N2O5S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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: ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
• PubChem CID: 18865543
• Molecular Formula: C23H22N2O5S3
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.07
• IUPAC Name: ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2O)c2sc(=S)[nH]c2SC31
• InChI: InChI=1S/C23H22N2O5S3/c1-2-30-13(27)8-25-21(28)16-10-7-11(17(16)22(25)29)18-15(10)14(9-5-3-4-6-12(9)26)19-20(32-18)24-23(31)33-19/h3-6,10-11,14-18,26H,2,7-8H2,1H3,(H,24,31)
• InChIKey: HPWPFNIFSZBEGP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
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 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (CID 18865543) is ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is CCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2O)c2sc(=S)[nH]c2SC31.

What is the InChIKey of ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 HPWPFNIFSZBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S3/c1-2-30-13(27)8-25-21(28)16-10-7-11(17(16)22(25)29)18-15(10)14(9-5-3-4-6-12(9)26)19-20(32-18)24-23(31)33-19/h3-6,10-11,14-18,26H,2,7-8H2,1H3,(H,24,31).

What are the key properties of ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 502.64 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-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 18865543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).