N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C18H21FN2O3S — CID 87006189

IUPACN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C18H21FN2O3S/c1-4-24-14-10-12(19)7-8-13(14)20-18(23)16(11(2)3)21-17(22)15-6-5-9-25-15/h5-11,16H,4H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyJBBAPCOGXDJGNE-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.68
Rot. Bonds7

About N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 87006189) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID87006189
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC NameN-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C18H21FN2O3S/c1-4-24-14-10-12(19)7-8-13(14)20-18(23)16(11(2)3)21-17(22)15-6-5-9-25-15/h5-11,16H,4H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyJBBAPCOGXDJGNE-UHFFFAOYSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 87006168
N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4880570
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30857084
N-[1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42921533
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide
CID 46563615
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 87006189) is N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CCOc1cc(F)ccc1NC(=O)C(NC(=O)c1cccs1)C(C)C.
What is the InChIKey of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is JBBAPCOGXDJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-4-24-14-10-12(19)7-8-13(14)20-18(23)16(11(2)3)21-17(22)15-6-5-9-25-15/h5-11,16H,4H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 364.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87006189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).