2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H33Cl2N3O4S — CID 3603070

About 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3603070) has the molecular formula C28H33Cl2N3O4S and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3603070
• Molecular Formula: C28H33Cl2N3O4S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H33Cl2N3O4S/c1-4-5-14-33(28(35)31-27-22(29)9-6-10-23(27)30)19-26(34)32(18-21-8-7-16-38-21)15-13-20-11-12-24(36-2)25(17-20)37-3/h6-12,16-17H,4-5,13-15,18-19H2,1-3H3,(H,31,35)
• InChIKey: ZUEKUAVAOSJFRH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3603070) is 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is ZUEKUAVAOSJFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O4S/c1-4-5-14-33(28(35)31-27-22(29)9-6-10-23(27)30)19-26(34)32(18-21-8-7-16-38-21)15-13-20-11-12-24(36-2)25(17-20)37-3/h6-12,16-17H,4-5,13-15,18-19H2,1-3H3,(H,31,35).

What are the key properties of 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 578.56 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3603070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).