4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile

C15H10BrN3S — CID 61012849

IUPAC4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1ccc(Br)s1
InChIInChI=1S/C15H10BrN3S/c16-14-6-5-11(20-14)9-19-15-10(7-17)8-18-13-4-2-1-3-12(13)15/h1-6,8H,9H2,(H,18,19)
InChIKeyGVRMEKUYXNHBJW-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.54
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile

4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 61012849) has the molecular formula C15H10BrN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile
PubChem CID61012849
Molecular FormulaC15H10BrN3S
Molecular Weight344.24 g/mol
Exact Mass342.98
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1ccc(Br)s1
InChIInChI=1S/C15H10BrN3S/c16-14-6-5-11(20-14)9-19-15-10(7-17)8-18-13-4-2-1-3-12(13)15/h1-6,8H,9H2,(H,18,19)
InChIKeyGVRMEKUYXNHBJW-UHFFFAOYSA-N
XLogP4.54
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile (CID 61012849) is 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is GVRMEKUYXNHBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3S/c16-14-6-5-11(20-14)9-19-15-10(7-17)8-18-13-4-2-1-3-12(13)15/h1-6,8H,9H2,(H,18,19).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile?
4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 344.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 61012849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).