N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide

C21H21NO2S — CID 31671521

IUPACN-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide
SMILESO=C(NCCCCOc1ccccc1)c1sccc1-c1ccccc1
InChIInChI=1S/C21H21NO2S/c23-21(20-19(13-16-25-20)17-9-3-1-4-10-17)22-14-7-8-15-24-18-11-5-2-6-12-18/h1-6,9-13,16H,7-8,14-15H2,(H,22,23)
InChIKeyQVBHDQZNPOMPRA-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.00
Rot. Bonds8

About N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide

N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide (PubChem CID 31671521) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide
PubChem CID31671521
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameN-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide
SMILESO=C(NCCCCOc1ccccc1)c1sccc1-c1ccccc1
InChIInChI=1S/C21H21NO2S/c23-21(20-19(13-16-25-20)17-9-3-1-4-10-17)22-14-7-8-15-24-18-11-5-2-6-12-18/h1-6,9-13,16H,7-8,14-15H2,(H,22,23)
InChIKeyQVBHDQZNPOMPRA-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-but-3-enyl-3-phenylthiophene-2-carboxamide
CID 113465989
N-(3-aminobutyl)-3-phenylthiophene-2-carboxamide
CID 119497469
N-[2-(benzenesulfonyl)ethyl]-3-phenylthiophene-2-carboxamide
CID 60515488
3-(carbamoylamino)propyl 3-phenylthiophene-2-carboxylate
CID 71987891
N-[2-(3-chlorophenyl)ethyl]-3-phenylthiophene-2-carboxamide
CID 18227178
tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
CID 60518663
N-(2-hydroxy-2-methylpropyl)-3-phenylthiophene-2-carboxamide
CID 65110113
N'-(4-ethoxybenzoyl)-3-phenylthiophene-2-carbohydrazide
CID 27619445
N-(2-amino-2-ethylbutyl)-3-phenylthiophene-2-carboxamide
CID 119641993
N-(2-ethyl-2-hydroxybutyl)-3-phenylthiophene-2-carboxamide
CID 65112605
N-tert-butyl-3-phenylthiophene-2-carboxamide
CID 60629670
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide?
The IUPAC name of N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide (CID 31671521) is N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide?
The canonical SMILES for N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide is O=C(NCCCCOc1ccccc1)c1sccc1-c1ccccc1.
What is the InChIKey of N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide?
The InChIKey is QVBHDQZNPOMPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c23-21(20-19(13-16-25-20)17-9-3-1-4-10-17)22-14-7-8-15-24-18-11-5-2-6-12-18/h1-6,9-13,16H,7-8,14-15H2,(H,22,23).
What are the key properties of N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide?
N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide is sourced from PubChem (CID 31671521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).