ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C16H17FN2O3S — CID 138490342

IUPACethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccc(F)c(C)c2)c1C
InChIInChI=1S/C16H17FN2O3S/c1-4-22-16(21)12-9(3)13(23-14(12)18)15(20)19-10-5-6-11(17)8(2)7-10/h5-7H,4,18H2,1-3H3,(H,19,20)
InChIKeyDJDDGXUQHQOMLR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 138490342) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID138490342
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccc(F)c(C)c2)c1C
InChIInChI=1S/C16H17FN2O3S/c1-4-22-16(21)12-9(3)13(23-14(12)18)15(20)19-10-5-6-11(17)8(2)7-10/h5-7H,4,18H2,1-3H3,(H,19,20)
InChIKeyDJDDGXUQHQOMLR-UHFFFAOYSA-N
XLogP3.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
Ethyl 7-acetamido-2-aminobenzo[b]thiophene-3-carboxylate
CID 540289
5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
Ethyl 5-(aminocarbonyl)-4-methyl-2-{[phenyl(phenylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2933309
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
2-(2-Fluoro-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxylic acid ethyl ester
CID 57403743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 138490342) is ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)Nc2ccc(F)c(C)c2)c1C.
What is the InChIKey of ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is DJDDGXUQHQOMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-4-22-16(21)12-9(3)13(23-14(12)18)15(20)19-10-5-6-11(17)8(2)7-10/h5-7H,4,18H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 138490342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).