5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile

C15H11ClN4S — CID 135380905

IUPAC5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(CCNc3cc(Cl)ncn3)cc12
InChIInChI=1S/C15H11ClN4S/c16-14-6-15(20-9-19-14)18-4-3-10-1-2-13-12(5-10)11(7-17)8-21-13/h1-2,5-6,8-9H,3-4H2,(H,18,19,20)
InChIKeyDBNCTLUDKBYQKH-UHFFFAOYSA-N
MW314.80 g/mol
LogP3.87
Rot. Bonds4

About 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile

5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile (PubChem CID 135380905) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
PubChem CID135380905
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(CCNc3cc(Cl)ncn3)cc12
InChIInChI=1S/C15H11ClN4S/c16-14-6-15(20-9-19-14)18-4-3-10-1-2-13-12(5-10)11(7-17)8-21-13/h1-2,5-6,8-9H,3-4H2,(H,18,19,20)
InChIKeyDBNCTLUDKBYQKH-UHFFFAOYSA-N
XLogP3.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile (CID 135380905) is 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(CCNc3cc(Cl)ncn3)cc12.
What is the InChIKey of 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile?
The InChIKey is DBNCTLUDKBYQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4S/c16-14-6-15(20-9-19-14)18-4-3-10-1-2-13-12(5-10)11(7-17)8-21-13/h1-2,5-6,8-9H,3-4H2,(H,18,19,20).
What are the key properties of 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile?
5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile has a molecular weight of 314.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135380905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).