[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C18H19FN2O4S — CID 2483253

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPKMYRYRHFFWNPT-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.94
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483253) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483253
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyPKMYRYRHFFWNPT-UHFFFAOYSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Methyl 4-(4-fluorophenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2931989
3-Thiophenecarboxylic acid, 2-((4-morpholinylacetyl)amino)-4-phenyl-, ethyl ester
CID 100701
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
CID 746923
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
Ethyl 4-(aminocarbonyl)-5-[(2-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1011075
2-(2-Fluoro-benzoylamino)-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 1130849
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
4-(4-Methylphenyl)-2-[[3-(4-morpholinyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 1184248

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483253) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PKMYRYRHFFWNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).