4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile

C15H13ClN4S — CID 94758775

IUPAC4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile
SMILESN#CCCCn1c(Cc2cccs2)nc2cc(Cl)cnc21
InChIInChI=1S/C15H13ClN4S/c16-11-8-13-15(18-10-11)20(6-2-1-5-17)14(19-13)9-12-4-3-7-21-12/h3-4,7-8,10H,1-2,6,9H2
InChIKeyMFMVUPXPVXVNNS-UHFFFAOYSA-N
MW316.82 g/mol
LogP4.04
Rot. Bonds5

About 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile

4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile (PubChem CID 94758775) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile
PubChem CID94758775
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile
SMILESN#CCCCn1c(Cc2cccs2)nc2cc(Cl)cnc21
InChIInChI=1S/C15H13ClN4S/c16-11-8-13-15(18-10-11)20(6-2-1-5-17)14(19-13)9-12-4-3-7-21-12/h3-4,7-8,10H,1-2,6,9H2
InChIKeyMFMVUPXPVXVNNS-UHFFFAOYSA-N
XLogP4.04
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propanenitrile
CID 82143568
3-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propan-1-amine
CID 93209804
1-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-amine
CID 94746861
4-[2-[(4-chlorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]butanenitrile
CID 82151993
3-[6-chloro-2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]propanenitrile
CID 94745997
3-(2-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanenitrile
CID 82143553
4-(6-chloro-2-pentan-3-ylimidazo[4,5-b]pyridin-3-yl)butanenitrile
CID 82152005
3-[6-methyl-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propanethioamide
CID 94757870
4-[2-[(4-fluorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]butanenitrile
CID 94758757
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]acetonitrile
CID 39157935
2-(2-benzyl-6-chloroimidazo[4,5-b]pyridin-3-yl)ethanol
CID 82150820
2-(chloromethyl)-6-methyl-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 79301361

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile?
The IUPAC name of 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile (CID 94758775) is 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile.
What is the SMILES notation for 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile?
The canonical SMILES for 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile is N#CCCCn1c(Cc2cccs2)nc2cc(Cl)cnc21.
What is the InChIKey of 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile?
The InChIKey is MFMVUPXPVXVNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-11-8-13-15(18-10-11)20(6-2-1-5-17)14(19-13)9-12-4-3-7-21-12/h3-4,7-8,10H,1-2,6,9H2.
What are the key properties of 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile?
4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile has a molecular weight of 316.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-3-yl]butanenitrile is sourced from PubChem (CID 94758775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).