ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate

C28H36IN5O6S2 — CID 142359232

About ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate

ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate (PubChem CID 142359232) has the molecular formula C28H36IN5O6S2 and a molecular weight of 729.66 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate
• PubChem CID: 142359232
• Molecular Formula: C28H36IN5O6S2
• Molecular Weight: 729.66 g/mol
• Exact Mass: 729.12
• IUPAC Name: ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCC(=O)N1CC(C)SN(CCSI)c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C28H36IN5O6S2/c1-6-39-27(36)20-9-7-12-24(35)32(20)17-19(3)42-33(15-16-41-29)28-31-30-26(23-14-13-18(2)40-23)34(28)25-21(37-4)10-8-11-22(25)38-5/h8,10-11,13-14,19-20H,6-7,9,12,15-17H2,1-5H3
• InChIKey: MRUQLMTWSYYXJZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 112.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate?

The IUPAC name of ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate (CID 142359232) is ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate?

The canonical SMILES for ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate is CCOC(=O)C1CCCC(=O)N1CC(C)SN(CCSI)c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.

What is the InChIKey of ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate?

The InChIKey is MRUQLMTWSYYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36IN5O6S2/c1-6-39-27(36)20-9-7-12-24(35)32(20)17-19(3)42-33(15-16-41-29)28-31-30-26(23-14-13-18(2)40-23)34(28)25-21(37-4)10-8-11-22(25)38-5/h8,10-11,13-14,19-20H,6-7,9,12,15-17H2,1-5H3.

What are the key properties of ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate?

ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate has a molecular weight of 729.66 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-(2-iodosulfanylethyl)amino]sulfanylpropyl]-6-oxopiperidine-2-carboxylate is sourced from PubChem (CID 142359232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).