5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C15H11ClF3NO3S — CID 118165044

IUPAC5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESNC1CS(=O)(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c21
InChIInChI=1S/C15H11ClF3NO3S/c16-7-3-8(17)5-9(4-7)23-11-1-2-12-13(14(11)15(18)19)10(20)6-24(12,21)22/h1-5,10,15H,6,20H2
InChIKeyDKSJQTNVDKQTFB-UHFFFAOYSA-N
MW377.77 g/mol
LogP4.00
Rot. Bonds3

About 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 118165044) has the molecular formula C15H11ClF3NO3S and a molecular weight of 377.77 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID118165044
Molecular FormulaC15H11ClF3NO3S
Molecular Weight377.77 g/mol
Exact Mass377.01
IUPAC Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESNC1CS(=O)(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c21
InChIInChI=1S/C15H11ClF3NO3S/c16-7-3-8(17)5-9(4-7)23-11-1-2-12-13(14(11)15(18)19)10(20)6-24(12,21)22/h1-5,10,15H,6,20H2
InChIKeyDKSJQTNVDKQTFB-UHFFFAOYSA-N
XLogP4.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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Related Compounds

3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
5-(3-chloro-5-fluorophenoxy)-2,4-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 175748403
(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
CID 166980936
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2-difluoro-3H-1-benzothiophene
CID 150192918
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
CID 138668365
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 118165044) is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is NC1CS(=O)(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c21.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is DKSJQTNVDKQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S/c16-7-3-8(17)5-9(4-7)23-11-1-2-12-13(14(11)15(18)19)10(20)6-24(12,21)22/h1-5,10,15H,6,20H2.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 377.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 118165044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).