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

C16H16FN3S — CID 103420732

IUPAC3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
SMILESCN(Cc1cccc(F)c1)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C16H16FN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3
InChIKeyBFMYCJWJIFSOFG-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.85
Rot. Bonds4

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

3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile (PubChem CID 103420732) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
PubChem CID103420732
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
SMILESCN(Cc1cccc(F)c1)c1sc(C#N)c(N)c1C1CC1
InChIInChI=1S/C16H16FN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3
InChIKeyBFMYCJWJIFSOFG-UHFFFAOYSA-N
XLogP3.85
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile (CID 103420732) is 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile is CN(Cc1cccc(F)c1)c1sc(C#N)c(N)c1C1CC1.
What is the InChIKey of 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The InChIKey is BFMYCJWJIFSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-20(9-10-3-2-4-12(17)7-10)16-14(11-5-6-11)15(19)13(8-18)21-16/h2-4,7,11H,5-6,9,19H2,1H3.
What are the key properties of 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103420732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).