2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H35N3O4S — CID 3346970

About 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3346970) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3346970
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H35N3O4S/c1-5-15-32(29(34)30-19-24-9-7-6-8-10-24)21-28(33)31(20-27-22(2)14-17-37-27)16-13-23-11-12-25(35-3)26(18-23)36-4/h5-12,14,17-18H,1,13,15-16,19-21H2,2-4H3,(H,30,34)
• InChIKey: LASSUHVSUPSFNG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3346970) is 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is LASSUHVSUPSFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-5-15-32(29(34)30-19-24-9-7-6-8-10-24)21-28(33)31(20-27-22(2)14-17-37-27)16-13-23-11-12-25(35-3)26(18-23)36-4/h5-12,14,17-18H,1,13,15-16,19-21H2,2-4H3,(H,30,34).

What are the key properties of 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 521.68 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(prop-2-enyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3346970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).