ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate

C20H25NO3S — CID 46094830

IUPACethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C(CC)CC
InChIInChI=1S/C20H25NO3S/c1-4-15(5-2)18(22)21-19-17(20(23)24-6-3)13-16(25-19)12-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3,(H,21,22)
InChIKeyZZFUGECPBFZQNJ-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.89
Rot. Bonds8

About ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate

ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate (PubChem CID 46094830) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
PubChem CID46094830
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nameethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C(CC)CC
InChIInChI=1S/C20H25NO3S/c1-4-15(5-2)18(22)21-19-17(20(23)24-6-3)13-16(25-19)12-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3,(H,21,22)
InChIKeyZZFUGECPBFZQNJ-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 2-(2-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
CID 3470418

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate (CID 46094830) is ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)C(CC)CC.
What is the InChIKey of ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is ZZFUGECPBFZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-4-15(5-2)18(22)21-19-17(20(23)24-6-3)13-16(25-19)12-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate?
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 46094830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).