N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide

C18H16N2O3S2 — CID 87641192

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2ccccc2s1
InChIInChI=1S/C18H16N2O3S2/c21-17(16-11-13-3-1-2-4-15(13)25-16)19-9-10-23-14-7-5-12(6-8-14)18(24)20-22/h1-8,11,22H,9-10H2,(H,19,21)(H,20,24)
InChIKeyDYWNPSGPFIQYBS-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.36
Rot. Bonds6

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 87641192) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID87641192
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2ccccc2s1
InChIInChI=1S/C18H16N2O3S2/c21-17(16-11-13-3-1-2-4-15(13)25-16)19-9-10-23-14-7-5-12(6-8-14)18(24)20-22/h1-8,11,22H,9-10H2,(H,19,21)(H,20,24)
InChIKeyDYWNPSGPFIQYBS-UHFFFAOYSA-N
XLogP3.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.36
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'}

Analyze N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide 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

N-[3-[4-(hydroxycarbamoyl)phenoxy]propyl]-1-benzothiophene-2-carboxamide
CID 87108183
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
CID 87641341
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3H-benzimidazole-5-carboxamide
CID 87641499
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
CID 87641535
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[2-(4-ethoxyphenoxy)ethyl]naphthalene-2-carboxamide
CID 9022506
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide (CID 87641192) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCOc1ccc(C(=S)NO)cc1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DYWNPSGPFIQYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c21-17(16-11-13-3-1-2-4-15(13)25-16)19-9-10-23-14-7-5-12(6-8-14)18(24)20-22/h1-8,11,22H,9-10H2,(H,19,21)(H,20,24).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.36, 6 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87641192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).