pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate

C12H10N2O3S — CID 143396040

IUPACpyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate
SMILESO=C(NCc1ccncc1)OC(=O)c1cccs1
InChIInChI=1S/C12H10N2O3S/c15-11(10-2-1-7-18-10)17-12(16)14-8-9-3-5-13-6-4-9/h1-7H,8H2,(H,14,16)
InChIKeyGUECSJMWRSIPKT-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.21
Rot. Bonds3

About pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate

pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate (PubChem CID 143396040) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate
PubChem CID143396040
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Namepyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate
SMILESO=C(NCc1ccncc1)OC(=O)c1cccs1
InChIInChI=1S/C12H10N2O3S/c15-11(10-2-1-7-18-10)17-12(16)14-8-9-3-5-13-6-4-9/h1-7H,8H2,(H,14,16)
InChIKeyGUECSJMWRSIPKT-UHFFFAOYSA-N
XLogP2.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methylcarbamoyl thiophene-2-carboxylate
CID 143396062
N-[2-(pyridin-4-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 24653521
N-benzylthiophene-2-carboxamide
CID 574227
N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
2,6-dihydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 113254463
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
benzoyl thiophene-2-carboxylate
CID 174319053
N-(pyridin-4-ylmethyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 112993206
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate?
The IUPAC name of pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate (CID 143396040) is pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate.
What is the SMILES notation for pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate?
The canonical SMILES for pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate is O=C(NCc1ccncc1)OC(=O)c1cccs1.
What is the InChIKey of pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate?
The InChIKey is GUECSJMWRSIPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-11(10-2-1-7-18-10)17-12(16)14-8-9-3-5-13-6-4-9/h1-7H,8H2,(H,14,16).
What are the key properties of pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate?
pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethylcarbamoyl thiophene-2-carboxylate is sourced from PubChem (CID 143396040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).