2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene

C24H28F3N2O3S2- — CID 67534107

IUPAC2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene
SMILESCCCN(CCC)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1cc2ccccc2s1)S(=O)[O-]
InChIInChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)20(15-18-9-11-21(12-10-18)32-24(25,26)27)17-29(34(30)31)23-16-19-7-5-6-8-22(19)33-23/h5-12,16,20H,3-4,13-15,17H2,1-2H3,(H,30,31)/p-1
InChIKeyZKEFUWKURSXIBB-UHFFFAOYSA-M
MW513.63 g/mol
LogP6.13
Rot. Bonds12

About 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene

2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene (PubChem CID 67534107) has the molecular formula C24H28F3N2O3S2- and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene.

Molecular Properties

Compound Name2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene
PubChem CID67534107
Molecular FormulaC24H28F3N2O3S2-
Molecular Weight513.63 g/mol
Exact Mass513.15
IUPAC Name2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene
SMILESCCCN(CCC)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1cc2ccccc2s1)S(=O)[O-]
InChIInChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)20(15-18-9-11-21(12-10-18)32-24(25,26)27)17-29(34(30)31)23-16-19-7-5-6-8-22(19)33-23/h5-12,16,20H,3-4,13-15,17H2,1-2H3,(H,30,31)/p-1
InChIKeyZKEFUWKURSXIBB-UHFFFAOYSA-M
XLogP6.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene?
The IUPAC name of 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene (CID 67534107) is 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene.
What is the SMILES notation for 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene?
The canonical SMILES for 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene is CCCN(CCC)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1cc2ccccc2s1)S(=O)[O-].
What is the InChIKey of 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene?
The InChIKey is ZKEFUWKURSXIBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29F3N2O3S2/c1-3-13-28(14-4-2)20(15-18-9-11-21(12-10-18)32-24(25,26)27)17-29(34(30)31)23-16-19-7-5-6-8-22(19)33-23/h5-12,16,20H,3-4,13-15,17H2,1-2H3,(H,30,31)/p-1.
What are the key properties of 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene?
2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene has a molecular weight of 513.63 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dipropylamino)-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-1-benzothiophene is sourced from PubChem (CID 67534107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).