5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile

C11H8ClN3S — CID 115975883

IUPAC5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)nc2)s1
InChIInChI=1S/C11H8ClN3S/c12-11-4-1-8(6-15-11)14-7-10-3-2-9(5-13)16-10/h1-4,6,14H,7H2
InChIKeyBQBNJTGLXVFTLQ-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.28
Rot. Bonds3

About 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile

5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115975883) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115975883
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)nc2)s1
InChIInChI=1S/C11H8ClN3S/c12-11-4-1-8(6-15-11)14-7-10-3-2-9(5-13)16-10/h1-4,6,14H,7H2
InChIKeyBQBNJTGLXVFTLQ-UHFFFAOYSA-N
XLogP3.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 104624407
5-[[[6-(2-methoxyethoxy)-3-pyridinyl]amino]methyl]thiophene-2-carbonitrile
CID 115748695
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
6-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyridin-3-amine
CID 104877929
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
CID 115675683
5-[[(1,5-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carbonitrile
CID 115899681
6-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridin-3-amine
CID 115925207
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile (CID 115975883) is 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2ccc(Cl)nc2)s1.
What is the InChIKey of 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is BQBNJTGLXVFTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-11-4-1-8(6-15-11)14-7-10-3-2-9(5-13)16-10/h1-4,6,14H,7H2.
What are the key properties of 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115975883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).