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

C32H20F8N4O6S2 — CID 158475891

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.N#CN=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/2C16H10F4N2O3S/c2*17-8-3-9(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/h2*1-5,11,16,23H,6H2
InChIKeyHGXRZUWIXMAPJF-UHFFFAOYSA-N
MW772.65 g/mol
LogP8.10
Rot. Bonds6

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 158475891) has the molecular formula C32H20F8N4O6S2 and a molecular weight of 772.65 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 CID158475891
Molecular FormulaC32H20F8N4O6S2
Molecular Weight772.65 g/mol
Exact Mass772.07
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.N#CN=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/2C16H10F4N2O3S/c2*17-8-3-9(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/h2*1-5,11,16,23H,6H2
InChIKeyHGXRZUWIXMAPJF-UHFFFAOYSA-N
XLogP8.10
TPSA165.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.65
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
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
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
[4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-1-ylidene]cyanamide
CID 122541987
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
CID 138628507
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile
CID 146396405
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847

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 158475891) 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.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 HGXRZUWIXMAPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10F4N2O3S/c2*17-8-3-9(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/h2*1-5,11,16,23H,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 772.65 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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 158475891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).