N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide

C18H23NO2S — CID 19471741

IUPACN-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(COc2cc(C)ccc2C)cs1
InChIInChI=1S/C18H23NO2S/c1-4-5-8-19-18(20)17-10-15(12-22-17)11-21-16-9-13(2)6-7-14(16)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)
InChIKeyFVBSLNVVCKXTAC-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.47
Rot. Bonds7

About N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19471741) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19471741
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(COc2cc(C)ccc2C)cs1
InChIInChI=1S/C18H23NO2S/c1-4-5-8-19-18(20)17-10-15(12-22-17)11-21-16-9-13(2)6-7-14(16)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)
InChIKeyFVBSLNVVCKXTAC-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.47
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-butyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491241
4-[(2,5-dimethylphenoxy)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 19471659
4-[(2,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)thiophene-2-carboxamide
CID 19471602
N-cyclopentyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471562
4-[(2,5-dimethylphenoxy)methyl]-N-(1-ethylpyrazol-4-yl)thiophene-2-carboxamide
CID 19471766
4-[(2,5-dimethylphenoxy)methyl]-N-(2,3-dimethylphenyl)thiophene-2-carboxamide
CID 19471555
N-butyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452808
4-[(2,5-dimethylphenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 19471721
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 19488817
4-[(2,5-dimethylphenoxy)methyl]-N-[4-(pyridin-4-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19471754
N-(3,5-dichloro-2-pyridinyl)-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471583
4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19471645

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19471741) is N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide is CCCCNC(=O)c1cc(COc2cc(C)ccc2C)cs1.
What is the InChIKey of N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is FVBSLNVVCKXTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-4-5-8-19-18(20)17-10-15(12-22-17)11-21-16-9-13(2)6-7-14(16)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20).
What are the key properties of N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 317.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19471741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).