2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C24H31ClN2O5S — CID 3974835

About 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3974835) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3974835
• Molecular Formula: C24H31ClN2O5S
• Molecular Weight: 495.04 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)CCl)cc1OC
• InChI: InChI=1S/C24H31ClN2O5S/c1-30-21-8-7-18(13-22(21)31-2)9-10-26(16-20-6-4-12-33-20)24(29)17-27(23(28)14-25)15-19-5-3-11-32-19/h4,6-8,12-13,19H,3,5,9-11,14-17H2,1-2H3
• InChIKey: YJYGBIKZAIMQLQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.04
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3974835) is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)C(=O)CCl)cc1OC.

What is the InChIKey of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is YJYGBIKZAIMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-30-21-8-7-18(13-22(21)31-2)9-10-26(16-20-6-4-12-33-20)24(29)17-27(23(28)14-25)15-19-5-3-11-32-19/h4,6-8,12-13,19H,3,5,9-11,14-17H2,1-2H3.

What are the key properties of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 495.04 g/mol, XLogP of 3.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3974835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).