2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H34BrN3O4S — CID 5108587

About 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5108587) has the molecular formula C28H34BrN3O4S and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5108587
• Molecular Formula: C28H34BrN3O4S
• Molecular Weight: 588.57 g/mol
• Exact Mass: 587.15
• IUPAC Name: 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C28H34BrN3O4S/c1-5-20(2)32(28(34)30-24-11-7-6-10-23(24)29)19-27(33)31(18-22-9-8-16-37-22)15-14-21-12-13-25(35-3)26(17-21)36-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,30,34)
• InChIKey: QSNXUODRZXDAQD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5108587) is 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccccc1Br.

What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is QSNXUODRZXDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O4S/c1-5-20(2)32(28(34)30-24-11-7-6-10-23(24)29)19-27(33)31(18-22-9-8-16-37-22)15-14-21-12-13-25(35-3)26(17-21)36-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,30,34).

What are the key properties of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 588.57 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5108587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).