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

C15H13N3O3S — CID 731728

IUPACethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C
InChIInChI=1S/C15H13N3O3S/c1-3-21-15(20)12-9(2)11(8-16)14(22-12)18-13(19)10-4-6-17-7-5-10/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyIGKFXLWOEYMBOO-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.75
Rot. Bonds4

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

ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate (PubChem CID 731728) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate
PubChem CID731728
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C
InChIInChI=1S/C15H13N3O3S/c1-3-21-15(20)12-9(2)11(8-16)14(22-12)18-13(19)10-4-6-17-7-5-10/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyIGKFXLWOEYMBOO-UHFFFAOYSA-N
XLogP2.75
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate (CID 731728) is ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate?
The InChIKey is IGKFXLWOEYMBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-3-21-15(20)12-9(2)11(8-16)14(22-12)18-13(19)10-4-6-17-7-5-10/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-(pyridine-4-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 731728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).