4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide

C20H18FN5O2S — CID 134944190

IUPAC4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C20H18FN5O2S/c1-25(2)12-24-19(27)18-17(14-4-3-13(10-22)9-16(14)21)15(11-23)20(29-18)26-5-7-28-8-6-26/h3-4,9,12H,5-8H2,1-2H3/b24-12+
InChIKeyLIGWSSQNDOCJNV-WYMPLXKRSA-N
MW411.46 g/mol
LogP2.86
Rot. Bonds4

About 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide

4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 134944190) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID134944190
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C20H18FN5O2S/c1-25(2)12-24-19(27)18-17(14-4-3-13(10-22)9-16(14)21)15(11-23)20(29-18)26-5-7-28-8-6-26/h3-4,9,12H,5-8H2,1-2H3/b24-12+
InChIKeyLIGWSSQNDOCJNV-WYMPLXKRSA-N
XLogP2.86
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide (CID 134944190) is 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide is CN(C)/C=N/C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(C#N)cc1F.
What is the InChIKey of 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is LIGWSSQNDOCJNV-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-25(2)12-24-19(27)18-17(14-4-3-13(10-22)9-16(14)21)15(11-23)20(29-18)26-5-7-28-8-6-26/h3-4,9,12H,5-8H2,1-2H3/b24-12+.
What are the key properties of 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide?
4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 134944190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).