ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate

C17H13N3O3S — CID 2635816

IUPACethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(C#N)c2)c(C#N)c1C
InChIInChI=1S/C17H13N3O3S/c1-3-23-17(22)14-10(2)13(9-19)16(24-14)20-15(21)12-6-4-5-11(7-12)8-18/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyAOUWKKPNUPMGOI-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 2635816) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID2635816
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Nameethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(C#N)c2)c(C#N)c1C
InChIInChI=1S/C17H13N3O3S/c1-3-23-17(22)14-10(2)13(9-19)16(24-14)20-15(21)12-6-4-5-11(7-12)8-18/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyAOUWKKPNUPMGOI-UHFFFAOYSA-N
XLogP3.23
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 2635816) is ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(C#N)c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is AOUWKKPNUPMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-3-23-17(22)14-10(2)13(9-19)16(24-14)20-15(21)12-6-4-5-11(7-12)8-18/h4-7H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(3-cyanobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2635816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).