5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile

C17H13BrCl2N2O2S — CID 86640157

IUPAC5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)CBr)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BrCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2
InChIKeyLGVRMRJYDARNCJ-UHFFFAOYSA-N
MW460.18 g/mol
LogP5.01
Rot. Bonds4

About 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile

5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 86640157) has the molecular formula C17H13BrCl2N2O2S and a molecular weight of 460.18 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID86640157
Molecular FormulaC17H13BrCl2N2O2S
Molecular Weight460.18 g/mol
Exact Mass457.93
IUPAC Name5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)CBr)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13BrCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2
InChIKeyLGVRMRJYDARNCJ-UHFFFAOYSA-N
XLogP5.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile (CID 86640157) is 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C(=O)CBr)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is LGVRMRJYDARNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O2S/c18-8-14(23)16-15(11-2-1-10(19)7-13(11)20)12(9-21)17(25-16)22-3-5-24-6-4-22/h1-2,7H,3-6,8H2.
What are the key properties of 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile?
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 460.18 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 86640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).