3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile

C11H6Cl2N2S — CID 82123527

IUPAC3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile
SMILESN#Cc1scc(-c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C11H6Cl2N2S/c12-8-2-1-6(3-9(8)13)7-5-16-10(4-14)11(7)15/h1-3,5H,15H2
InChIKeyUBXALILUWYBMKL-UHFFFAOYSA-N
MW269.16 g/mol
LogP4.18
Rot. Bonds1

About 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile

3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile (PubChem CID 82123527) has the molecular formula C11H6Cl2N2S and a molecular weight of 269.16 g/mol. Its IUPAC name is 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile
PubChem CID82123527
Molecular FormulaC11H6Cl2N2S
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile
SMILESN#Cc1scc(-c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C11H6Cl2N2S/c12-8-2-1-6(3-9(8)13)7-5-16-10(4-14)11(7)15/h1-3,5H,15H2
InChIKeyUBXALILUWYBMKL-UHFFFAOYSA-N
XLogP4.18
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile (CID 82123527) is 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile is N#Cc1scc(-c2ccc(Cl)c(Cl)c2)c1N.
What is the InChIKey of 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile?
The InChIKey is UBXALILUWYBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2S/c12-8-2-1-6(3-9(8)13)7-5-16-10(4-14)11(7)15/h1-3,5H,15H2.
What are the key properties of 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile?
3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile has a molecular weight of 269.16 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dichlorophenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 82123527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).