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

C16H13N3S — CID 79033709

IUPAC4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1ccsc1CNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C16H13N3S/c1-11-6-7-20-15(11)10-19-16-12(8-17)9-18-14-5-3-2-4-13(14)16/h2-7,9H,10H2,1H3,(H,18,19)
InChIKeyUZHUKCMVBZFLJH-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.09
Rot. Bonds3

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

4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 79033709) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile
PubChem CID79033709
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1ccsc1CNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C16H13N3S/c1-11-6-7-20-15(11)10-19-16-12(8-17)9-18-14-5-3-2-4-13(14)16/h2-7,9H,10H2,1H3,(H,18,19)
InChIKeyUZHUKCMVBZFLJH-UHFFFAOYSA-N
XLogP4.09
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile (CID 79033709) is 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile is Cc1ccsc1CNc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is UZHUKCMVBZFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-6-7-20-15(11)10-19-16-12(8-17)9-18-14-5-3-2-4-13(14)16/h2-7,9H,10H2,1H3,(H,18,19).
What are the key properties of 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile?
4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 79033709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).