2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid

C22H19N3O2S — CID 134241820

IUPAC2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C22H19N3O2S/c1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h2-7,10-14H,8-9H2,1H3,(H,26,27)
InChIKeyCGDNIBCXZXFIFY-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.02
Rot. Bonds5

About 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid

2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (PubChem CID 134241820) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
PubChem CID134241820
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C22H19N3O2S/c1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h2-7,10-14H,8-9H2,1H3,(H,26,27)
InChIKeyCGDNIBCXZXFIFY-UHFFFAOYSA-N
XLogP5.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (CID 134241820) is 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The InChIKey is CGDNIBCXZXFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h2-7,10-14H,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid has a molecular weight of 389.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 134241820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).