[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide

C15H7ClF4N2O2S — CID 122541987

IUPAC[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2CC1(F)F
InChIInChI=1S/C15H7ClF4N2O2S/c16-14-11-6-15(19,20)25(23,22-7-21)13(11)2-1-12(14)24-10-4-8(17)3-9(18)5-10/h1-5H,6H2
InChIKeyUKXNHFFUEGFUNF-UHFFFAOYSA-N
MW390.75 g/mol
LogP4.87
Rot. Bonds2

About [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide

[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide (PubChem CID 122541987) has the molecular formula C15H7ClF4N2O2S and a molecular weight of 390.75 g/mol. Its IUPAC name is [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
PubChem CID122541987
Molecular FormulaC15H7ClF4N2O2S
Molecular Weight390.75 g/mol
Exact Mass389.99
IUPAC Name[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2CC1(F)F
InChIInChI=1S/C15H7ClF4N2O2S/c16-14-11-6-15(19,20)25(23,22-7-21)13(11)2-1-12(14)24-10-4-8(17)3-9(18)5-10/h1-5H,6H2
InChIKeyUKXNHFFUEGFUNF-UHFFFAOYSA-N
XLogP4.87
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
CID 137417077
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-(3,5-difluorophenoxy)-7,7-difluoro-1,1-dioxo-3,6-dihydro-2H-cyclopenta[g][1]benzothiol-8-one
CID 134254686
3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
CID 146258436
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The IUPAC name of [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide (CID 122541987) is [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide.
What is the SMILES notation for [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The canonical SMILES for [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide is N#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2CC1(F)F.
What is the InChIKey of [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The InChIKey is UKXNHFFUEGFUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF4N2O2S/c16-14-11-6-15(19,20)25(23,22-7-21)13(11)2-1-12(14)24-10-4-8(17)3-9(18)5-10/h1-5H,6H2.
What are the key properties of [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide has a molecular weight of 390.75 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide is sourced from PubChem (CID 122541987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).