ethyl 2-[9-(2,3-dichlorophenyl)-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

C23H20Cl2N2O4S3 — CID 18865547

About ethyl 2-[9-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 18865547) has the molecular formula C23H20Cl2N2O4S3 and a molecular weight of 555.53 g/mol. Its IUPAC name is ethyl 2-[9-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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: 18865547
• Molecular Formula: C23H20Cl2N2O4S3
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.00
• IUPAC Name: ethyl 2-[9-(2,3-dichlorophenyl)-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(c2cccc(Cl)c2Cl)c2sc(=S)[nH]c2SC31
• InChI: InChI=1S/C23H20Cl2N2O4S3/c1-2-31-12(28)7-27-21(29)15-9-6-10(16(15)22(27)30)18-14(9)13(8-4-3-5-11(24)17(8)25)19-20(33-18)26-23(32)34-19/h3-5,9-10,13-16,18H,2,6-7H2,1H3,(H,26,32)
• InChIKey: KWUPETLLGZTNPA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 18865547) is ethyl 2-[9-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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(c2cccc(Cl)c2Cl)c2sc(=S)[nH]c2SC31.

What is the InChIKey of ethyl 2-[9-(2,3-dichlorophenyl)-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 KWUPETLLGZTNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S3/c1-2-31-12(28)7-27-21(29)15-9-6-10(16(15)22(27)30)18-14(9)13(8-4-3-5-11(24)17(8)25)19-20(33-18)26-23(32)34-19/h3-5,9-10,13-16,18H,2,6-7H2,1H3,(H,26,32).

What are the key properties of ethyl 2-[9-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 555.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-(2,3-dichlorophenyl)-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 18865547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).