3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile

C15H8ClFN2S2 — CID 82876042

IUPAC3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc(F)c(Cl)c2)c(-c2cccs2)c1N
InChIInChI=1S/C15H8ClFN2S2/c16-9-6-8(3-4-10(9)17)15-13(11-2-1-5-20-11)14(19)12(7-18)21-15/h1-6H,19H2
InChIKeyMVNWQEBEOSKMCK-UHFFFAOYSA-N
MW334.83 g/mol
LogP5.39
Rot. Bonds2

About 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile

3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (PubChem CID 82876042) has the molecular formula C15H8ClFN2S2 and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
PubChem CID82876042
Molecular FormulaC15H8ClFN2S2
Molecular Weight334.83 g/mol
Exact Mass333.98
IUPAC Name3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESN#Cc1sc(-c2ccc(F)c(Cl)c2)c(-c2cccs2)c1N
InChIInChI=1S/C15H8ClFN2S2/c16-9-6-8(3-4-10(9)17)15-13(11-2-1-5-20-11)14(19)12(7-18)21-15/h1-6H,19H2
InChIKeyMVNWQEBEOSKMCK-UHFFFAOYSA-N
XLogP5.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (CID 82876042) is 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is N#Cc1sc(-c2ccc(F)c(Cl)c2)c(-c2cccs2)c1N.
What is the InChIKey of 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The InChIKey is MVNWQEBEOSKMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2S2/c16-9-6-8(3-4-10(9)17)15-13(11-2-1-5-20-11)14(19)12(7-18)21-15/h1-6H,19H2.
What are the key properties of 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile has a molecular weight of 334.83 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chloro-4-fluorophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is sourced from PubChem (CID 82876042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).