5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide

C20H20F2IN3O2S2 — CID 70008745

About 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide

5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide (PubChem CID 70008745) has the molecular formula C20H20F2IN3O2S2 and a molecular weight of 563.43 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
• PubChem CID: 70008745
• Molecular Formula: C20H20F2IN3O2S2
• Molecular Weight: 563.43 g/mol
• Exact Mass: 563.00
• IUPAC Name: 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
• SMILES: O=C(N[C@@H]1C2CCN(CC2)C1I)c1ccc(Sc2cccc(NC(=O)C(F)F)c2)s1
• InChI: InChI=1S/C20H20F2IN3O2S2/c21-17(22)20(28)24-12-2-1-3-13(10-12)29-15-5-4-14(30-15)19(27)25-16-11-6-8-26(9-7-11)18(16)23/h1-5,10-11,16-18H,6-9H2,(H,24,28)(H,25,27)/t16-,18?/m1/s1
• InChIKey: FMZLMVBDXBTRBF-PYUWXLGESA-N
• XLogP: 4.69
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide (CID 70008745) is 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide is O=C(N[C@@H]1C2CCN(CC2)C1I)c1ccc(Sc2cccc(NC(=O)C(F)F)c2)s1.

What is the InChIKey of 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?

The InChIKey is FMZLMVBDXBTRBF-PYUWXLGESA-N. The full InChI is InChI=1S/C20H20F2IN3O2S2/c21-17(22)20(28)24-12-2-1-3-13(10-12)29-15-5-4-14(30-15)19(27)25-16-11-6-8-26(9-7-11)18(16)23/h1-5,10-11,16-18H,6-9H2,(H,24,28)(H,25,27)/t16-,18?/m1/s1.

What are the key properties of 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?

5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide has a molecular weight of 563.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2,2-difluoroacetyl)amino]phenyl]sulfanyl-N-[(3R)-2-iodo-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70008745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).