[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C24H24N4O4S — CID 46695334

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46695334) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
• PubChem CID: 46695334
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
• SMILES: CC(=O)NC(CC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccs1
• InChI: InChI=1S/C24H24N4O4S/c1-15-16(2)28(18-8-5-4-6-9-18)24(19(15)13-25)27-22(30)14-32-23(31)12-20(26-17(3)29)21-10-7-11-33-21/h4-11,20H,12,14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: PMGVBZFTJSKQKM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 113.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?

The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46695334) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?

The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccs1.

What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?

The InChIKey is PMGVBZFTJSKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15-16(2)28(18-8-5-4-6-9-18)24(19(15)13-25)27-22(30)14-32-23(31)12-20(26-17(3)29)21-10-7-11-33-21/h4-11,20H,12,14H2,1-3H3,(H,26,29)(H,27,30).

What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 464.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46695334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).