N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide

C27H23F3N2O4S — CID 42646722

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1oc2ccccc2c1CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)19-5-3-4-17(16-19)8-13-22-21-6-1-2-7-23(21)36-24(22)25(33)31-14-15-35-20-11-9-18(10-12-20)26(37)32-34/h1-7,9-12,16,34H,8,13-15H2,(H,31,33)(H,32,37)
InChIKeyBIDZIGIETJJOEQ-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.70
Rot. Bonds9

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 42646722) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
PubChem CID42646722
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1oc2ccccc2c1CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)19-5-3-4-17(16-19)8-13-22-21-6-1-2-7-23(21)36-24(22)25(33)31-14-15-35-20-11-9-18(10-12-20)26(37)32-34/h1-7,9-12,16,34H,8,13-15H2,(H,31,33)(H,32,37)
InChIKeyBIDZIGIETJJOEQ-UHFFFAOYSA-N
XLogP5.70
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
CID 159274996
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-2-carboxamide
CID 89213471
3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87108320
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[2-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 87871102
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide (CID 42646722) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCOc1ccc(C(=S)NO)cc1)c1oc2ccccc2c1CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is BIDZIGIETJJOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c28-27(29,30)19-5-3-4-17(16-19)8-13-22-21-6-1-2-7-23(21)36-24(22)25(33)31-14-15-35-20-11-9-18(10-12-20)26(37)32-34/h1-7,9-12,16,34H,8,13-15H2,(H,31,33)(H,32,37).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).