2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H33ClFN3O5S — CID 4214587

About 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4214587) has the molecular formula C28H33ClFN3O5S and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4214587
• Molecular Formula: C28H33ClFN3O5S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H33ClFN3O5S/c1-36-14-5-12-33(28(35)31-21-8-9-24(30)23(29)17-21)19-27(34)32(18-22-6-4-15-39-22)13-11-20-7-10-25(37-2)26(16-20)38-3/h4,6-10,15-17H,5,11-14,18-19H2,1-3H3,(H,31,35)
• InChIKey: ABDUTVFTHMXFCG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4214587) is 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is ABDUTVFTHMXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O5S/c1-36-14-5-12-33(28(35)31-21-8-9-24(30)23(29)17-21)19-27(34)32(18-22-6-4-15-39-22)13-11-20-7-10-25(37-2)26(16-20)38-3/h4,6-10,15-17H,5,11-14,18-19H2,1-3H3,(H,31,35).

What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 578.11 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4214587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).