N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide

C26H27N3O4S — CID 4573457

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 4573457) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
• PubChem CID: 4573457
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H27N3O4S/c1-4-14-27(26(31)22-12-10-19(2)24(15-22)29(32)33)18-25(30)28(16-21-8-6-5-7-9-21)17-23-13-11-20(3)34-23/h4-13,15H,1,14,16-18H2,2-3H3
• InChIKey: DQZKBLLBHOTTGV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide (CID 4573457) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?

The InChIKey is DQZKBLLBHOTTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-14-27(26(31)22-12-10-19(2)24(15-22)29(32)33)18-25(30)28(16-21-8-6-5-7-9-21)17-23-13-11-20(3)34-23/h4-13,15H,1,14,16-18H2,2-3H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 477.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 4573457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).