4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile

C14H11N3S — CID 170754612

IUPAC4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C[C@H](N)C#N)s2)cc1
InChIInChI=1S/C14H11N3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(18-14)7-12(17)9-16/h1-6,12H,7,17H2/t12-/m0/s1
InChIKeyCTCJCLXKMPLBSL-LBPRGKRZSA-N
MW253.33 g/mol
LogP2.68
Rot. Bonds3

About 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile

4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile (PubChem CID 170754612) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile
PubChem CID170754612
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C[C@H](N)C#N)s2)cc1
InChIInChI=1S/C14H11N3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(18-14)7-12(17)9-16/h1-6,12H,7,17H2/t12-/m0/s1
InChIKeyCTCJCLXKMPLBSL-LBPRGKRZSA-N
XLogP2.68
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile (CID 170754612) is 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C[C@H](N)C#N)s2)cc1.
What is the InChIKey of 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile?
The InChIKey is CTCJCLXKMPLBSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11N3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(18-14)7-12(17)9-16/h1-6,12H,7,17H2/t12-/m0/s1.
What are the key properties of 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile?
4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile has a molecular weight of 253.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 170754612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).