2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34BrN3O5S — CID 4529116

About 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4529116) has the molecular formula C28H34BrN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4529116
• Molecular Formula: C28H34BrN3O5S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 603.14
• IUPAC Name: 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C28H34BrN3O5S/c1-20-8-10-24(38-20)18-31(13-12-21-9-11-25(36-3)26(16-21)37-4)27(33)19-32(14-15-35-2)28(34)30-23-7-5-6-22(29)17-23/h5-11,16-17H,12-15,18-19H2,1-4H3,(H,30,34)
• InChIKey: GVTAOUHVTVDULK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4529116) is 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is GVTAOUHVTVDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O5S/c1-20-8-10-24(38-20)18-31(13-12-21-9-11-25(36-3)26(16-21)37-4)27(33)19-32(14-15-35-2)28(34)30-23-7-5-6-22(29)17-23/h5-11,16-17H,12-15,18-19H2,1-4H3,(H,30,34).

What are the key properties of 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 604.57 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4529116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).