3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile

C14H12ClFN2S — CID 81262905

IUPAC3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2cccc(Cl)c2F)sc(C#N)c1N
InChIInChI=1S/C14H12ClFN2S/c1-2-4-9-13(18)11(7-17)19-14(9)8-5-3-6-10(15)12(8)16/h3,5-6H,2,4,18H2,1H3
InChIKeyFZDDUOHFELXSPI-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.61
Rot. Bonds3

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

3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 81262905) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
PubChem CID81262905
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2cccc(Cl)c2F)sc(C#N)c1N
InChIInChI=1S/C14H12ClFN2S/c1-2-4-9-13(18)11(7-17)19-14(9)8-5-3-6-10(15)12(8)16/h3,5-6H,2,4,18H2,1H3
InChIKeyFZDDUOHFELXSPI-UHFFFAOYSA-N
XLogP4.61
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile (CID 81262905) is 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2cccc(Cl)c2F)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is FZDDUOHFELXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-2-4-9-13(18)11(7-17)19-14(9)8-5-3-6-10(15)12(8)16/h3,5-6H,2,4,18H2,1H3.
What are the key properties of 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 294.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 81262905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).