4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide

C17H11ClF5NO2S — CID 156859319

IUPAC4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)c2ccc(N3CCCc4cc(F)cc(F)c43)c(Cl)c2C(F)C1(F)F
InChIInChI=1S/C17H11ClF5NO2S/c18-14-11(3-4-12-13(14)16(21)17(22,23)27(12,25)26)24-5-1-2-8-6-9(19)7-10(20)15(8)24/h3-4,6-7,16H,1-2,5H2
InChIKeyYRKWMIKOTDDHFH-UHFFFAOYSA-N
MW423.79 g/mol
LogP5.09
Rot. Bonds1

About 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide

4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide (PubChem CID 156859319) has the molecular formula C17H11ClF5NO2S and a molecular weight of 423.79 g/mol. Its IUPAC name is 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide
PubChem CID156859319
Molecular FormulaC17H11ClF5NO2S
Molecular Weight423.79 g/mol
Exact Mass423.01
IUPAC Name4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)c2ccc(N3CCCc4cc(F)cc(F)c43)c(Cl)c2C(F)C1(F)F
InChIInChI=1S/C17H11ClF5NO2S/c18-14-11(3-4-12-13(14)16(21)17(22,23)27(12,25)26)24-5-1-2-8-6-9(19)7-10(20)15(8)24/h3-4,6-7,16H,1-2,5H2
InChIKeyYRKWMIKOTDDHFH-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.79
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide (CID 156859319) is 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide is O=S1(=O)c2ccc(N3CCCc4cc(F)cc(F)c43)c(Cl)c2C(F)C1(F)F.
What is the InChIKey of 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide?
The InChIKey is YRKWMIKOTDDHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5NO2S/c18-14-11(3-4-12-13(14)16(21)17(22,23)27(12,25)26)24-5-1-2-8-6-9(19)7-10(20)15(8)24/h3-4,6-7,16H,1-2,5H2.
What are the key properties of 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide?
4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide has a molecular weight of 423.79 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 156859319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).