2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H19ClF2N2O2S — CID 135363059

About 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 135363059) has the molecular formula C19H19ClF2N2O2S and a molecular weight of 412.89 g/mol. Its IUPAC name is 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 135363059
• Molecular Formula: C19H19ClF2N2O2S
• Molecular Weight: 412.89 g/mol
• Exact Mass: 412.08
• IUPAC Name: 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Cl)sc2c1CCCCC2
• InChI: InChI=1S/C19H19ClF2N2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26)
• InChIKey: QKPNOIIDISJFRP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 135363059) is 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Cl)sc2c1CCCCC2.

What is the InChIKey of 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The InChIKey is QKPNOIIDISJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26).

What are the key properties of 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 412.89 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 135363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).