4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine

C23H24F3N2O3S3- — CID 67263726

About 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine

4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine (PubChem CID 67263726) has the molecular formula C23H24F3N2O3S3- and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine.

Molecular Properties

• Compound Name: 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine
• PubChem CID: 67263726
• Molecular Formula: C23H24F3N2O3S3-
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.09
• IUPAC Name: 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine
• SMILES: Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CCSCC2)S(=O)[O-])sc2ccccc12
• InChI: InChI=1S/C23H25F3N2O3S3/c1-16-20-4-2-3-5-21(20)33-22(16)28(34(29)30)15-18(27-10-12-32-13-11-27)14-17-6-8-19(9-7-17)31-23(24,25)26/h2-9,18H,10-15H2,1H3,(H,29,30)/p-1
• InChIKey: WYHSXCZTGPZGEU-UHFFFAOYSA-M
• XLogP: 5.37
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine?

The IUPAC name of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine (CID 67263726) is 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine.

What is the SMILES notation for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine?

The canonical SMILES for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine is Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CCSCC2)S(=O)[O-])sc2ccccc12.

What is the InChIKey of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine?

The InChIKey is WYHSXCZTGPZGEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25F3N2O3S3/c1-16-20-4-2-3-5-21(20)33-22(16)28(34(29)30)15-18(27-10-12-32-13-11-27)14-17-6-8-19(9-7-17)31-23(24,25)26/h2-9,18H,10-15H2,1H3,(H,29,30)/p-1.

What are the key properties of 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine?

4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine has a molecular weight of 529.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine is sourced from PubChem (CID 67263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).