ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate

C19H16FN3O3S — CID 134944187

IUPACethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C19H16FN3O3S/c1-2-26-19(24)17-16(13-4-3-12(10-21)9-15(13)20)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,9H,2,5-8H2,1H3
InChIKeyPOEVFSCYGWEZSK-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds4

About ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate

ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate (PubChem CID 134944187) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate
PubChem CID134944187
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Nameethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C19H16FN3O3S/c1-2-26-19(24)17-16(13-4-3-12(10-21)9-15(13)20)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,9H,2,5-8H2,1H3
InChIKeyPOEVFSCYGWEZSK-UHFFFAOYSA-N
XLogP3.31
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate (CID 134944187) is ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F.
What is the InChIKey of ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate?
The InChIKey is POEVFSCYGWEZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-2-26-19(24)17-16(13-4-3-12(10-21)9-15(13)20)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate?
ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 134944187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).