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

C22H24N2O6S — CID 87641117

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
SMILESCOCCOCc1c(C(=O)NCCOc2ccc(C(=S)NO)cc2)oc2ccccc12
InChIInChI=1S/C22H24N2O6S/c1-27-12-13-28-14-18-17-4-2-3-5-19(17)30-20(18)21(25)23-10-11-29-16-8-6-15(7-9-16)22(31)24-26/h2-9,26H,10-14H2,1H3,(H,23,25)(H,24,31)
InChIKeyTXQCXBHGCFBLHW-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.06
Rot. Bonds11

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

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 87641117) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
PubChem CID87641117
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
SMILESCOCCOCc1c(C(=O)NCCOc2ccc(C(=S)NO)cc2)oc2ccccc12
InChIInChI=1S/C22H24N2O6S/c1-27-12-13-28-14-18-17-4-2-3-5-19(17)30-20(18)21(25)23-10-11-29-16-8-6-15(7-9-16)22(31)24-26/h2-9,26H,10-14H2,1H3,(H,23,25)(H,24,31)
InChIKeyTXQCXBHGCFBLHW-UHFFFAOYSA-N
XLogP3.06
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.06
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]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 42646722
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-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
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-[1-[4-(hydroxycarbamoyl)phenoxy]butyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87108504
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
N-[3-(methylamino)propyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 119430694
N-[2-(2-carbamoylphenoxy)ethyl]-3-(3-hydroxypropoxymethyl)-1-benzofuran-2-carboxamide
CID 91317388

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide (CID 87641117) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide is COCCOCc1c(C(=O)NCCOc2ccc(C(=S)NO)cc2)oc2ccccc12.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide?
The InChIKey is TXQCXBHGCFBLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-27-12-13-28-14-18-17-4-2-3-5-19(17)30-20(18)21(25)23-10-11-29-16-8-6-15(7-9-16)22(31)24-26/h2-9,26H,10-14H2,1H3,(H,23,25)(H,24,31).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87641117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).