methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate

C12H15NO4S — CID 58938225

IUPACmethyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate
SMILESC=C(CC(=O)OCC)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H15NO4S/c1-4-17-10(14)7-8(2)13-9-5-6-18-11(9)12(15)16-3/h5-6,13H,2,4,7H2,1,3H3
InChIKeySMBWMWUOPWKQSF-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate

methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate (PubChem CID 58938225) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate
PubChem CID58938225
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate
SMILESC=C(CC(=O)OCC)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H15NO4S/c1-4-17-10(14)7-8(2)13-9-5-6-18-11(9)12(15)16-3/h5-6,13H,2,4,7H2,1,3H3
InChIKeySMBWMWUOPWKQSF-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[[2-(ethylamino)-2-methylpropanoyl]amino]thiophene-2-carboxylate
CID 62836849
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 26705042
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate (CID 58938225) is methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate is C=C(CC(=O)OCC)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate?
The InChIKey is SMBWMWUOPWKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-4-17-10(14)7-8(2)13-9-5-6-18-11(9)12(15)16-3/h5-6,13H,2,4,7H2,1,3H3.
What are the key properties of methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate?
methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxy-4-oxobut-1-en-2-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 58938225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).