2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile

C13H9Br2ClN2S — CID 102840453

IUPAC2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
SMILESCc1sc(C(C#N)Nc2ccc(Cl)c(Br)c2)cc1Br
InChIInChI=1S/C13H9Br2ClN2S/c1-7-9(14)5-13(19-7)12(6-17)18-8-2-3-11(16)10(15)4-8/h2-5,12,18H,1H3
InChIKeyWOICISNABPCDRT-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.91
Rot. Bonds3

About 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile

2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile (PubChem CID 102840453) has the molecular formula C13H9Br2ClN2S and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
PubChem CID102840453
Molecular FormulaC13H9Br2ClN2S
Molecular Weight420.56 g/mol
Exact Mass417.85
IUPAC Name2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
SMILESCc1sc(C(C#N)Nc2ccc(Cl)c(Br)c2)cc1Br
InChIInChI=1S/C13H9Br2ClN2S/c1-7-9(14)5-13(19-7)12(6-17)18-8-2-3-11(16)10(15)4-8/h2-5,12,18H,1H3
InChIKeyWOICISNABPCDRT-UHFFFAOYSA-N
XLogP5.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106817643
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
CID 61346013
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyacetonitrile
CID 102845241
2-(4-bromo-5-methylthiophen-2-yl)-2-(4-chloroanilino)acetamide
CID 102840307
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82836980

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile (CID 102840453) is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile is Cc1sc(C(C#N)Nc2ccc(Cl)c(Br)c2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile?
The InChIKey is WOICISNABPCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2S/c1-7-9(14)5-13(19-7)12(6-17)18-8-2-3-11(16)10(15)4-8/h2-5,12,18H,1H3.
What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile?
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile has a molecular weight of 420.56 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 102840453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).