2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C25H34ClN3O4S2 — CID 154614923

About 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 154614923) has the molecular formula C25H34ClN3O4S2 and a molecular weight of 540.15 g/mol. Its IUPAC name is 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• PubChem CID: 154614923
• Molecular Formula: C25H34ClN3O4S2
• Molecular Weight: 540.15 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• SMILES: CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(-c2ccc(/C=C\C#N)s2)s1
• InChI: InChI=1S/C25H34ClN3O4S2/c1-29(24-11-10-23(35-24)22-9-8-21(34-22)7-6-13-27)15-18-33-25(30)28-14-17-32-20-19-31-16-5-3-2-4-12-26/h6-11H,2-5,12,14-20H2,1H3,(H,28,30)/b7-6-
• InChIKey: JTZXTYWAPJSLAS-SREVYHEPSA-N
• XLogP: 6.01
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.15
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The IUPAC name of 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 154614923) is 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(-c2ccc(/C=C\C#N)s2)s1.

What is the InChIKey of 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The InChIKey is JTZXTYWAPJSLAS-SREVYHEPSA-N. The full InChI is InChI=1S/C25H34ClN3O4S2/c1-29(24-11-10-23(35-24)22-9-8-21(34-22)7-6-13-27)15-18-33-25(30)28-14-17-32-20-19-31-16-5-3-2-4-12-26/h6-11H,2-5,12,14-20H2,1H3,(H,28,30)/b7-6-.

What are the key properties of 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 540.15 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(Z)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 154614923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).