2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile

C14H14BrN3S — CID 71199191

IUPAC2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)c2cc(Br)sc12
InChIInChI=1S/C14H14BrN3S/c15-12-6-11-13(19-12)9(7-16)8-17-14(11)18-10-4-2-1-3-5-10/h6,8,10H,1-5H2,(H,17,18)
InChIKeyOCYWIQBHHYZMLL-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.68
Rot. Bonds2

About 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile

2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile (PubChem CID 71199191) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile
PubChem CID71199191
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)c2cc(Br)sc12
InChIInChI=1S/C14H14BrN3S/c15-12-6-11-13(19-12)9(7-16)8-17-14(11)18-10-4-2-1-3-5-10/h6,8,10H,1-5H2,(H,17,18)
InChIKeyOCYWIQBHHYZMLL-UHFFFAOYSA-N
XLogP4.68
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile (CID 71199191) is 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile is N#Cc1cnc(NC2CCCCC2)c2cc(Br)sc12.
What is the InChIKey of 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile?
The InChIKey is OCYWIQBHHYZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-12-6-11-13(19-12)9(7-16)8-17-14(11)18-10-4-2-1-3-5-10/h6,8,10H,1-5H2,(H,17,18).
What are the key properties of 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile?
2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile has a molecular weight of 336.26 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclohexylamino)thieno[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 71199191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).