methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate

C11H13NO5S — CID 2807589

IUPACmethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)CC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C11H13NO5S/c1-3-17-9(14)6-8(13)12-7-4-5-18-10(7)11(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13)
InChIKeyLTCSMUFZKQUERN-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.43
Rot. Bonds5

About methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate

methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate (PubChem CID 2807589) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
PubChem CID2807589
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)CC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C11H13NO5S/c1-3-17-9(14)6-8(13)12-7-4-5-18-10(7)11(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13)
InChIKeyLTCSMUFZKQUERN-UHFFFAOYSA-N
XLogP1.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-amino-2-thiophenecarboxylate
CID 89652
Methyl 3-(2-(2-thienyl)acetamido)thiophene-2-carboxylate
CID 2808202
Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
CID 2808356
Methyl 3-[(3-cyclohexylpropanoyl)amino]-2-thiophenecarboxylate
CID 903407
Methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
CID 25116550
Methyl 3-[(cyclopropylcarbonyl)amino]-2-thiophenecarboxylate
CID 2808367
Methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
CID 736568
Methyl 3-[2-(phenylsulfanyl)acetamido]thiophene-2-carboxylate
CID 2970705
Methyl 3-(2-thienylcarbonylamino)thiophene-2-carboxylate
CID 2807638
Ethyl 3-{[2-(aminocarbonyl)-3-thienyl]amino}-3-oxopropanoate
CID 2807693
4-{[2-(Methoxycarbonyl)-4-methyl-3-thienyl]amino}-4-oxobut-2-enoic acid
CID 5899215
Methyl 3-{[(3-methyl-2-thienyl)carbonyl]amino}-2-thiophenecarboxylate
CID 831961

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate (CID 2807589) is methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate is CCOC(=O)CC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
The InChIKey is LTCSMUFZKQUERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-3-17-9(14)6-8(13)12-7-4-5-18-10(7)11(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate?
methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).