2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide

C21H18ClF2N3O4S — CID 175231456

About 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide

2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide (PubChem CID 175231456) has the molecular formula C21H18ClF2N3O4S and a molecular weight of 481.91 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 175231456
• Molecular Formula: C21H18ClF2N3O4S
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.07
• IUPAC Name: 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide
• SMILES: Cc1ccc(C(F)(F)C(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c(Cl)c1
• InChI: InChI=1S/C21H18ClF2N3O4S/c1-10-2-3-13(14(22)6-10)21(23,24)20(31)25-8-12-7-11-9-27(19(30)17(11)32-12)15-4-5-16(28)26-18(15)29/h2-3,6-7,15H,4-5,8-9H2,1H3,(H,25,31)(H,26,28,29)
• InChIKey: JAMJVVUZYZYQOQ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide (CID 175231456) is 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide is Cc1ccc(C(F)(F)C(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c(Cl)c1.

What is the InChIKey of 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is JAMJVVUZYZYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4S/c1-10-2-3-13(14(22)6-10)21(23,24)20(31)25-8-12-7-11-9-27(19(30)17(11)32-12)15-4-5-16(28)26-18(15)29/h2-3,6-7,15H,4-5,8-9H2,1H3,(H,25,31)(H,26,28,29).

What are the key properties of 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide?

2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 481.91 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 175231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).