5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide

C22H25N3O5S — CID 87641545

IUPAC5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
SMILESCN(C)CCOc1ccc2oc(C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1
InChIInChI=1S/C22H25N3O5S/c1-25(2)10-12-29-18-7-8-19-16(13-18)14-20(30-19)21(26)23-9-11-28-17-5-3-15(4-6-17)22(31)24-27/h3-8,13-14,27H,9-12H2,1-2H3,(H,23,26)(H,24,31)
InChIKeyPIUSSYNLRHWRHL-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.84
Rot. Bonds10

About 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide

5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 87641545) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
PubChem CID87641545
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
SMILESCN(C)CCOc1ccc2oc(C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1
InChIInChI=1S/C22H25N3O5S/c1-25(2)10-12-29-18-7-8-19-16(13-18)14-20(30-19)21(26)23-9-11-28-17-5-3-15(4-6-17)22(31)24-27/h3-8,13-14,27H,9-12H2,1-2H3,(H,23,26)(H,24,31)
InChIKeyPIUSSYNLRHWRHL-UHFFFAOYSA-N
XLogP2.84
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-5-piperidin-4-yloxy-1-benzofuran-2-carboxamide
CID 87642245
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-4-(5-methoxy-1-benzofuran-2-yl)-2-oxopent-3-enamide
CID 91404659
4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
CID 87641535
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 87640577
N-[2-[(4-propoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480810
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 68733651
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide
CID 140557054
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide (CID 87641545) is 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide is CN(C)CCOc1ccc2oc(C(=O)NCCOc3ccc(C(=S)NO)cc3)cc2c1.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is PIUSSYNLRHWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-25(2)10-12-29-18-7-8-19-16(13-18)14-20(30-19)21(26)23-9-11-28-17-5-3-15(4-6-17)22(31)24-27/h3-8,13-14,27H,9-12H2,1-2H3,(H,23,26)(H,24,31).
What are the key properties of 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87641545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).