ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate

C19H23NO3S — CID 4069146

IUPACethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)c2ccccc2)sc(C)c1C
InChIInChI=1S/C19H23NO3S/c1-5-15(14-10-8-7-9-11-14)17(21)20-18-16(19(22)23-6-2)12(3)13(4)24-18/h7-11,15H,5-6H2,1-4H3,(H,20,21)
InChIKeyUPGNACKWEGQRBG-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate (PubChem CID 4069146) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
PubChem CID4069146
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)c2ccccc2)sc(C)c1C
InChIInChI=1S/C19H23NO3S/c1-5-15(14-10-8-7-9-11-14)17(21)20-18-16(19(22)23-6-2)12(3)13(4)24-18/h7-11,15H,5-6H2,1-4H3,(H,20,21)
InChIKeyUPGNACKWEGQRBG-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
ethyl 6-ethyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5187622
ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92770061
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064
ethyl (6R)-6-phenyl-2-[[(2S)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92771986
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3954839
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate (CID 4069146) is ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)c2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is UPGNACKWEGQRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-15(14-10-8-7-9-11-14)17(21)20-18-16(19(22)23-6-2)12(3)13(4)24-18/h7-11,15H,5-6H2,1-4H3,(H,20,21).
What are the key properties of ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4069146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).