ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate

C12H14N2O3S — CID 903550

IUPACethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-4-9(15)14-11-8(6-13)7(3)10(18-11)12(16)17-5-2/h4-5H2,1-3H3,(H,14,15)
InChIKeyNJOAKUSLSNLTOL-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate (PubChem CID 903550) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
PubChem CID903550
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Nameethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-4-9(15)14-11-8(6-13)7(3)10(18-11)12(16)17-5-2/h4-5H2,1-3H3,(H,14,15)
InChIKeyNJOAKUSLSNLTOL-UHFFFAOYSA-N
XLogP2.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate (CID 903550) is ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate?
The InChIKey is NJOAKUSLSNLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-4-9(15)14-11-8(6-13)7(3)10(18-11)12(16)17-5-2/h4-5H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 903550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).