5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile

C13H12ClN3OS — CID 75380859

IUPAC5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCOc2ncccc2Cl)c1
InChIInChI=1S/C13H12ClN3OS/c14-12-2-1-3-17-13(12)18-5-4-16-8-11-6-10(7-15)9-19-11/h1-3,6,9,16H,4-5,8H2
InChIKeyXMNIERMLTYTKLL-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.84
Rot. Bonds6

About 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 75380859) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID75380859
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCOc2ncccc2Cl)c1
InChIInChI=1S/C13H12ClN3OS/c14-12-2-1-3-17-13(12)18-5-4-16-8-11-6-10(7-15)9-19-11/h1-3,6,9,16H,4-5,8H2
InChIKeyXMNIERMLTYTKLL-UHFFFAOYSA-N
XLogP2.84
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile (CID 75380859) is 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCOc2ncccc2Cl)c1.
What is the InChIKey of 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is XMNIERMLTYTKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-12-2-1-3-17-13(12)18-5-4-16-8-11-6-10(7-15)9-19-11/h1-3,6,9,16H,4-5,8H2.
What are the key properties of 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 293.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-chloro-2-pyridinyl)oxy]ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 75380859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).