4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide

C17H14Cl2FN3O2S — CID 67072890

IUPAC4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide
SMILESN#Cc1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S/c18-9-1-2-11(13(19)5-9)14-12(7-21)17(26-15(14)16(22)24)23-3-4-25-10(6-20)8-23/h1-2,5,10H,3-4,6,8H2,(H2,22,24)
InChIKeyUMYWBEIUCGMUEH-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.87
Rot. Bonds4

About 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide

4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide (PubChem CID 67072890) has the molecular formula C17H14Cl2FN3O2S and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide
PubChem CID67072890
Molecular FormulaC17H14Cl2FN3O2S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide
SMILESN#Cc1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S/c18-9-1-2-11(13(19)5-9)14-12(7-21)17(26-15(14)16(22)24)23-3-4-25-10(6-20)8-23/h1-2,5,10H,3-4,6,8H2,(H2,22,24)
InChIKeyUMYWBEIUCGMUEH-UHFFFAOYSA-N
XLogP3.87
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide (CID 67072890) is 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide is N#Cc1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide?
The InChIKey is UMYWBEIUCGMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O2S/c18-9-1-2-11(13(19)5-9)14-12(7-21)17(26-15(14)16(22)24)23-3-4-25-10(6-20)8-23/h1-2,5,10H,3-4,6,8H2,(H2,22,24).
What are the key properties of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide?
4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide has a molecular weight of 414.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67072890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).