ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C13H17NO3S — CID 97305660

IUPACethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC/C=C\C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO3S/c1-5-7-10(15)14-12-11(13(16)17-6-2)8(3)9(4)18-12/h5,7H,6H2,1-4H3,(H,14,15)/b7-5-
InChIKeyXRICTMUOXUZKMW-ALCCZGGFSA-N
MW267.35 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 97305660) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID97305660
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC/C=C\C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO3S/c1-5-7-10(15)14-12-11(13(16)17-6-2)8(3)9(4)18-12/h5,7H,6H2,1-4H3,(H,14,15)/b7-5-
InChIKeyXRICTMUOXUZKMW-ALCCZGGFSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 4,5-dimethyl-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16582911
ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 2906454
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 97305660) is ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is C/C=C\C(=O)Nc1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XRICTMUOXUZKMW-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-5-7-10(15)14-12-11(13(16)17-6-2)8(3)9(4)18-12/h5,7H,6H2,1-4H3,(H,14,15)/b7-5-.
What are the key properties of ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 97305660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).