3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine

C22H21F5N2O3S2 — CID 67263516

About 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine

3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine (PubChem CID 67263516) has the molecular formula C22H21F5N2O3S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine.

Molecular Properties

• Compound Name: 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine
• PubChem CID: 67263516
• Molecular Formula: C22H21F5N2O3S2
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.09
• IUPAC Name: 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine
• SMILES: Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CC(F)(F)C2)S(=O)O)sc2ccccc12
• InChI: InChI=1S/C22H21F5N2O3S2/c1-14-18-4-2-3-5-19(18)33-20(14)29(34(30)31)11-16(28-12-21(23,24)13-28)10-15-6-8-17(9-7-15)32-22(25,26)27/h2-9,16H,10-13H2,1H3,(H,30,31)
• InChIKey: HTTVAKSJEAIGMC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine?

The IUPAC name of 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine (CID 67263516) is 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine.

What is the SMILES notation for 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine?

The canonical SMILES for 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine is Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CC(F)(F)C2)S(=O)O)sc2ccccc12.

What is the InChIKey of 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine?

The InChIKey is HTTVAKSJEAIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O3S2/c1-14-18-4-2-3-5-19(18)33-20(14)29(34(30)31)11-16(28-12-21(23,24)13-28)10-15-6-8-17(9-7-15)32-22(25,26)27/h2-9,16H,10-13H2,1H3,(H,30,31).

What are the key properties of 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine?

3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine has a molecular weight of 520.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine is sourced from PubChem (CID 67263516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).