2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

C17H15Cl2N3O2S — CID 14953113

IUPAC2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H15Cl2N3O2S/c1-17(2,15(23)24)25-16-21-13-7-12(19)8-20-14(13)22(16)9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyJRMWVNCFWMNRFO-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.74
Rot. Bonds5

About 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 14953113) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID14953113
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H15Cl2N3O2S/c1-17(2,15(23)24)25-16-21-13-7-12(19)8-20-14(13)22(16)9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyJRMWVNCFWMNRFO-UHFFFAOYSA-N
XLogP4.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (CID 14953113) is 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JRMWVNCFWMNRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-17(2,15(23)24)25-16-21-13-7-12(19)8-20-14(13)22(16)9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 396.30 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 14953113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).