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

C15H19NO5S — CID 5222000

IUPACethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCC=CC(=O)OCC(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C15H19NO5S/c1-5-7-12(18)21-8-11(17)16-14-13(15(19)20-6-2)9(3)10(4)22-14/h5,7H,6,8H2,1-4H3,(H,16,17)
InChIKeyIXTXJSYKICCXDH-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5222000) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5222000
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCC=CC(=O)OCC(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C15H19NO5S/c1-5-7-12(18)21-8-11(17)16-14-13(15(19)20-6-2)9(3)10(4)22-14/h5,7H,6,8H2,1-4H3,(H,16,17)
InChIKeyIXTXJSYKICCXDH-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(Z)-but-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 97305660
ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618032
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 16528471
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415932
dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6386036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 5222000) is ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is CC=CC(=O)OCC(=O)Nc1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IXTXJSYKICCXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-5-7-12(18)21-8-11(17)16-14-13(15(19)20-6-2)9(3)10(4)22-14/h5,7H,6,8H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).