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

C16H10F4N2O3S — CID 118183809

IUPAC[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/C16H10F4N2O3S/c17-8-3-9(18)5-10(4-8)25-12-1-2-13-14(15(12)16(19)20)11(23)6-26(13,24)22-7-21/h1-5,11,16,23H,6H2
InChIKeyDQBWFECZFFOSBT-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.05
Rot. Bonds3

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

[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide (PubChem CID 118183809) has the molecular formula C16H10F4N2O3S and a molecular weight of 386.33 g/mol. Its IUPAC name is [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
PubChem CID118183809
Molecular FormulaC16H10F4N2O3S
Molecular Weight386.33 g/mol
Exact Mass386.03
IUPAC Name[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/C16H10F4N2O3S/c17-8-3-9(18)5-10(4-8)25-12-1-2-13-14(15(12)16(19)20)11(23)6-26(13,24)22-7-21/h1-5,11,16,23H,6H2
InChIKeyDQBWFECZFFOSBT-UHFFFAOYSA-N
XLogP4.05
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.05
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)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide?
The IUPAC name of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide (CID 118183809) is [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide.
What is the SMILES notation for [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide?
The canonical SMILES for [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide is N#CN=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F.
What is the InChIKey of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide?
The InChIKey is DQBWFECZFFOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O3S/c17-8-3-9(18)5-10(4-8)25-12-1-2-13-14(15(12)16(19)20)11(23)6-26(13,24)22-7-21/h1-5,11,16,23H,6H2.
What are the key properties of [4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide?
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide has a molecular weight of 386.33 g/mol, XLogP of 4.05, 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)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide is sourced from PubChem (CID 118183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).