2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine

C15H16ClN3S — CID 79294618

IUPAC2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1cc(Cn2c(C(C)Cl)nc3cccnc32)sc1C
InChIInChI=1S/C15H16ClN3S/c1-9-7-12(20-11(9)3)8-19-14(10(2)16)18-13-5-4-6-17-15(13)19/h4-7,10H,8H2,1-3H3
InChIKeyRDWWJRXTKOSKNU-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.46
Rot. Bonds3

About 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine

2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 79294618) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID79294618
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1cc(Cn2c(C(C)Cl)nc3cccnc32)sc1C
InChIInChI=1S/C15H16ClN3S/c1-9-7-12(20-11(9)3)8-19-14(10(2)16)18-13-5-4-6-17-15(13)19/h4-7,10H,8H2,1-3H3
InChIKeyRDWWJRXTKOSKNU-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-[(5-chlorothiophen-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294113
7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 65245354
5-[[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 79294739
2-(1-chloroethyl)-3-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294675
2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294750
2-(1-chloroethyl)-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79295037
2-(1-chloroethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine
CID 79289928
2-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridine
CID 79294318
2-(1-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
CID 79294964
2-(1-chloroethyl)-5-methyl-3-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine
CID 81135521
2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
CID 79295118
2-(1-chloroethyl)-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridine
CID 115990966

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine (CID 79294618) is 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine is Cc1cc(Cn2c(C(C)Cl)nc3cccnc32)sc1C.
What is the InChIKey of 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is RDWWJRXTKOSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-9-7-12(20-11(9)3)8-19-14(10(2)16)18-13-5-4-6-17-15(13)19/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 305.83 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 79294618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).