ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate

C17H19NO3S — CID 949199

IUPACethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C17H19NO3S/c1-3-8-15(19)18-16-13(17(20)21-4-2)11-14(22-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyJPJAJKLCYRZVNH-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.33
Rot. Bonds6

About ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate

ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 949199) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
PubChem CID949199
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C17H19NO3S/c1-3-8-15(19)18-16-13(17(20)21-4-2)11-14(22-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyJPJAJKLCYRZVNH-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-(butanoylamino)-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086648
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92759883
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate (CID 949199) is ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate is CCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is JPJAJKLCYRZVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-8-15(19)18-16-13(17(20)21-4-2)11-14(22-16)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate?
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 949199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).