4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile

C18H14Cl2N4OS — CID 44554743

IUPAC4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)16-13(8-21)18(24-3-5-25-6-4-24)26-17(16)15-9-22-10-23-15/h1-2,7,9-10H,3-6H2,(H,22,23)
InChIKeyVXTYIKXKNTWGFZ-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.82
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 44554743) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID44554743
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Name4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)16-13(8-21)18(24-3-5-25-6-4-24)26-17(16)15-9-22-10-23-15/h1-2,7,9-10H,3-6H2,(H,22,23)
InChIKeyVXTYIKXKNTWGFZ-UHFFFAOYSA-N
XLogP4.82
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile (CID 44554743) is 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(-c2cnc[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is VXTYIKXKNTWGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)16-13(8-21)18(24-3-5-25-6-4-24)26-17(16)15-9-22-10-23-15/h1-2,7,9-10H,3-6H2,(H,22,23).
What are the key properties of 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 405.31 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-(1H-imidazol-5-yl)-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 44554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).