2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile

C13H10BrClN2S — CID 102840176

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
SMILESCc1sc(C(C#N)Nc2ccccc2Cl)cc1Br
InChIInChI=1S/C13H10BrClN2S/c1-8-9(14)6-13(18-8)12(7-16)17-11-5-3-2-4-10(11)15/h2-6,12,17H,1H3
InChIKeyKTBWAKTTYJJYFV-UHFFFAOYSA-N
MW341.66 g/mol
LogP5.15
Rot. Bonds3

About 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile (PubChem CID 102840176) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
PubChem CID102840176
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
SMILESCc1sc(C(C#N)Nc2ccccc2Cl)cc1Br
InChIInChI=1S/C13H10BrClN2S/c1-8-9(14)6-13(18-8)12(7-16)17-11-5-3-2-4-10(11)15/h2-6,12,17H,1H3
InChIKeyKTBWAKTTYJJYFV-UHFFFAOYSA-N
XLogP5.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453
2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
CID 113469407
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-chlorophenyl)ethanamine
CID 102827153
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
2-(2-chloroanilino)-2-(2,6-difluorophenyl)acetonitrile
CID 54887309
2-(2-chloroanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887260
2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
methyl 2-(2-chloroanilino)-2-(4,5-dibromothiophen-2-yl)acetate
CID 102840709

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile (CID 102840176) is 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile is Cc1sc(C(C#N)Nc2ccccc2Cl)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile?
The InChIKey is KTBWAKTTYJJYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c1-8-9(14)6-13(18-8)12(7-16)17-11-5-3-2-4-10(11)15/h2-6,12,17H,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile has a molecular weight of 341.66 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile is sourced from PubChem (CID 102840176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).