2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

C25H28ClN3O2S — CID 3191199

About 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3191199) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 3191199
• Molecular Formula: C25H28ClN3O2S
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O2S/c1-28-15-7-14-22(28)24(25(31)27-18-9-3-2-4-10-18)29(21-13-6-5-12-20(21)26)23(30)17-19-11-8-16-32-19/h5-8,11-16,18,24H,2-4,9-10,17H2,1H3,(H,27,31)
• InChIKey: ZLADDPADEMOHHQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (CID 3191199) is 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1Cl.

What is the InChIKey of 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is ZLADDPADEMOHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-28-15-7-14-22(28)24(25(31)27-18-9-3-2-4-10-18)29(21-13-6-5-12-20(21)26)23(30)17-19-11-8-16-32-19/h5-8,11-16,18,24H,2-4,9-10,17H2,1H3,(H,27,31).

What are the key properties of 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 470.04 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3191199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).