ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate

C13H18N4O4S — CID 2691273

IUPACethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate
SMILESC=C(NNC(N)=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIInChI=1S/C13H18N4O4S/c1-5-21-12(19)9-6(2)10(7(3)16-17-13(14)20)22-11(9)15-8(4)18/h16H,3,5H2,1-2,4H3,(H,15,18)(H3,14,17,20)
InChIKeyHLGSNJOXDULGBN-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.34
Rot. Bonds6

About ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate

ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate (PubChem CID 2691273) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate
PubChem CID2691273
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate
SMILESC=C(NNC(N)=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIInChI=1S/C13H18N4O4S/c1-5-21-12(19)9-6(2)10(7(3)16-17-13(14)20)22-11(9)15-8(4)18/h16H,3,5H2,1-2,4H3,(H,15,18)(H3,14,17,20)
InChIKeyHLGSNJOXDULGBN-UHFFFAOYSA-N
XLogP1.34
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 3552288
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate (CID 2691273) is ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate is C=C(NNC(N)=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate?
The InChIKey is HLGSNJOXDULGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-5-21-12(19)9-6(2)10(7(3)16-17-13(14)20)22-11(9)15-8(4)18/h16H,3,5H2,1-2,4H3,(H,15,18)(H3,14,17,20).
What are the key properties of ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate?
ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2691273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).