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

C16H8F6N2O3S — CID 118183712

IUPAC[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C16H8F6N2O3S/c17-7-3-8(18)5-9(4-7)27-10-1-2-11-13(12(10)15(19)20)14(25)16(21,22)28(11,26)24-6-23/h1-5,14-15,25H
InChIKeyFHCCUUUHUWVFJT-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.64
Rot. Bonds3

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

[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide (PubChem CID 118183712) has the molecular formula C16H8F6N2O3S and a molecular weight of 422.31 g/mol. Its IUPAC name is [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
PubChem CID118183712
Molecular FormulaC16H8F6N2O3S
Molecular Weight422.31 g/mol
Exact Mass422.02
IUPAC Name[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C16H8F6N2O3S/c17-7-3-8(18)5-9(4-7)27-10-1-2-11-13(12(10)15(19)20)14(25)16(21,22)28(11,26)24-6-23/h1-5,14-15,25H
InChIKeyFHCCUUUHUWVFJT-UHFFFAOYSA-N
XLogP4.64
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The IUPAC name of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide (CID 118183712) is [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide.
What is the SMILES notation for [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The canonical SMILES for [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide is N#CN=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F.
What is the InChIKey of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
The InChIKey is FHCCUUUHUWVFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O3S/c17-7-3-8(18)5-9(4-7)27-10-1-2-11-13(12(10)15(19)20)14(25)16(21,22)28(11,26)24-6-23/h1-5,14-15,25H.
What are the key properties of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide?
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide has a molecular weight of 422.31 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide is sourced from PubChem (CID 118183712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).