3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile

C16H16FN3S — CID 103424997

IUPAC3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(NCCc2ccc(F)cc2)c(C2CC2)c1N
InChIInChI=1S/C16H16FN3S/c17-12-5-1-10(2-6-12)7-8-20-16-14(11-3-4-11)15(19)13(9-18)21-16/h1-2,5-6,11,20H,3-4,7-8,19H2
InChIKeyRLFZOEHREVBNEN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.87
Rot. Bonds5

About 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile

3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile (PubChem CID 103424997) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile
PubChem CID103424997
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(NCCc2ccc(F)cc2)c(C2CC2)c1N
InChIInChI=1S/C16H16FN3S/c17-12-5-1-10(2-6-12)7-8-20-16-14(11-3-4-11)15(19)13(9-18)21-16/h1-2,5-6,11,20H,3-4,7-8,19H2
InChIKeyRLFZOEHREVBNEN-UHFFFAOYSA-N
XLogP3.87
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile (CID 103424997) is 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile is N#Cc1sc(NCCc2ccc(F)cc2)c(C2CC2)c1N.
What is the InChIKey of 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile?
The InChIKey is RLFZOEHREVBNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c17-12-5-1-10(2-6-12)7-8-20-16-14(11-3-4-11)15(19)13(9-18)21-16/h1-2,5-6,11,20H,3-4,7-8,19H2.
What are the key properties of 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile?
3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).