N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide

C27H30N4O7S — CID 3649573

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide (PubChem CID 3649573) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
• PubChem CID: 3649573
• Molecular Formula: C27H30N4O7S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H30N4O7S/c1-3-38-12-7-11-28(27(33)22-14-23(30(34)35)16-24(15-22)31(36)37)19-26(32)29(17-21-8-5-4-6-9-21)18-25-20(2)10-13-39-25/h4-6,8-10,13-16H,3,7,11-12,17-19H2,1-2H3
• InChIKey: DWNZSEGSUOLDNF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 136.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide (CID 3649573) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide?

The InChIKey is DWNZSEGSUOLDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-3-38-12-7-11-28(27(33)22-14-23(30(34)35)16-24(15-22)31(36)37)19-26(32)29(17-21-8-5-4-6-9-21)18-25-20(2)10-13-39-25/h4-6,8-10,13-16H,3,7,11-12,17-19H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide has a molecular weight of 554.63 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).