2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H19N3S — CID 65243957

IUPAC2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(CNc2nc3c(cc2C#N)CCCC3)sc1C
InChIInChI=1S/C17H19N3S/c1-11-7-15(21-12(11)2)10-19-17-14(9-18)8-13-5-3-4-6-16(13)20-17/h7-8H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyFGLZSPFJYSALIO-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.12
Rot. Bonds3

About 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 65243957) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID65243957
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(CNc2nc3c(cc2C#N)CCCC3)sc1C
InChIInChI=1S/C17H19N3S/c1-11-7-15(21-12(11)2)10-19-17-14(9-18)8-13-5-3-4-6-16(13)20-17/h7-8H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyFGLZSPFJYSALIO-UHFFFAOYSA-N
XLogP4.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 65243957) is 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(CNc2nc3c(cc2C#N)CCCC3)sc1C.
What is the InChIKey of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FGLZSPFJYSALIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-11-7-15(21-12(11)2)10-19-17-14(9-18)8-13-5-3-4-6-16(13)20-17/h7-8H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 297.43 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 65243957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).