2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine

C25H29F3N2O4S2 — CID 67263603

About 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine

2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine (PubChem CID 67263603) has the molecular formula C25H29F3N2O4S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine
• PubChem CID: 67263603
• Molecular Formula: C25H29F3N2O4S2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine
• SMILES: Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CC(C)OC(C)C2)S(=O)O)sc2ccccc12
• InChI: InChI=1S/C25H29F3N2O4S2/c1-16-13-29(14-17(2)33-16)20(12-19-8-10-21(11-9-19)34-25(26,27)28)15-30(36(31)32)24-18(3)22-6-4-5-7-23(22)35-24/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,32)
• InChIKey: XUIPLIHSFFGZMS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine?

The IUPAC name of 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine (CID 67263603) is 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine.

What is the SMILES notation for 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine?

The canonical SMILES for 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine is Cc1c(N(CC(Cc2ccc(OC(F)(F)F)cc2)N2CC(C)OC(C)C2)S(=O)O)sc2ccccc12.

What is the InChIKey of 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine?

The InChIKey is XUIPLIHSFFGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4S2/c1-16-13-29(14-17(2)33-16)20(12-19-8-10-21(11-9-19)34-25(26,27)28)15-30(36(31)32)24-18(3)22-6-4-5-7-23(22)35-24/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,32).

What are the key properties of 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine?

2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine has a molecular weight of 542.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine is sourced from PubChem (CID 67263603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).