methylcarbamoyl thiophene-2-carboxylate

C7H7NO3S — CID 143396062

IUPACmethylcarbamoyl thiophene-2-carboxylate
SMILESCNC(=O)OC(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c1-8-7(10)11-6(9)5-3-2-4-12-5/h2-4H,1H3,(H,8,10)
InChIKeyXKRBPEIMCOMTIJ-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.24
Rot. Bonds1

About methylcarbamoyl thiophene-2-carboxylate

methylcarbamoyl thiophene-2-carboxylate (PubChem CID 143396062) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is methylcarbamoyl thiophene-2-carboxylate.

Molecular Properties

Compound Namemethylcarbamoyl thiophene-2-carboxylate
PubChem CID143396062
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Namemethylcarbamoyl thiophene-2-carboxylate
SMILESCNC(=O)OC(=O)c1cccs1
InChIInChI=1S/C7H7NO3S/c1-8-7(10)11-6(9)5-3-2-4-12-5/h2-4H,1H3,(H,8,10)
InChIKeyXKRBPEIMCOMTIJ-UHFFFAOYSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoyl thiophene-2-carboxylate
CID 174319053
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate
CID 143396040
[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16524144
formyl thiophene-2-carboxylate
CID 22645353
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
aminomethyl thiophene-2-carboxylate
CID 142796710
1-thiophen-2-ylpropan-1-one
CID 26179
CID 172994739
CID 172994739
azane;formyl thiophene-2-carboxylate
CID 174676100

Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl thiophene-2-carboxylate?
The IUPAC name of methylcarbamoyl thiophene-2-carboxylate (CID 143396062) is methylcarbamoyl thiophene-2-carboxylate.
What is the SMILES notation for methylcarbamoyl thiophene-2-carboxylate?
The canonical SMILES for methylcarbamoyl thiophene-2-carboxylate is CNC(=O)OC(=O)c1cccs1.
What is the InChIKey of methylcarbamoyl thiophene-2-carboxylate?
The InChIKey is XKRBPEIMCOMTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-8-7(10)11-6(9)5-3-2-4-12-5/h2-4H,1H3,(H,8,10).
What are the key properties of methylcarbamoyl thiophene-2-carboxylate?
methylcarbamoyl thiophene-2-carboxylate has a molecular weight of 185.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl thiophene-2-carboxylate is sourced from PubChem (CID 143396062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).