5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile

C18H17N3OS — CID 135145370

IUPAC5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile
SMILESCNCCC(Oc1cccc2c(C#N)nccc12)c1cccs1
InChIInChI=1S/C18H17N3OS/c1-20-9-8-17(18-6-3-11-23-18)22-16-5-2-4-13-14(16)7-10-21-15(13)12-19/h2-7,10-11,17,20H,8-9H2,1H3
InChIKeyPWQRDWLIMDFKCE-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.90
Rot. Bonds6

About 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile

5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile (PubChem CID 135145370) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile
PubChem CID135145370
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile
SMILESCNCCC(Oc1cccc2c(C#N)nccc12)c1cccs1
InChIInChI=1S/C18H17N3OS/c1-20-9-8-17(18-6-3-11-23-18)22-16-5-2-4-13-14(16)7-10-21-15(13)12-19/h2-7,10-11,17,20H,8-9H2,1H3
InChIKeyPWQRDWLIMDFKCE-UHFFFAOYSA-N
XLogP3.90
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile?
The IUPAC name of 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile (CID 135145370) is 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile.
What is the SMILES notation for 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile?
The canonical SMILES for 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile is CNCCC(Oc1cccc2c(C#N)nccc12)c1cccs1.
What is the InChIKey of 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile?
The InChIKey is PWQRDWLIMDFKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-20-9-8-17(18-6-3-11-23-18)22-16-5-2-4-13-14(16)7-10-21-15(13)12-19/h2-7,10-11,17,20H,8-9H2,1H3.
What are the key properties of 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile?
5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)-1-thiophen-2-ylpropoxy]isoquinoline-1-carbonitrile is sourced from PubChem (CID 135145370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).