2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C21H17N3O2S — CID 134241838

IUPAC2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H17N3O2S/c25-19(26)12-27-21-23-17-6-3-11-22-20(17)24(21)18-10-9-14(13-7-8-13)15-4-1-2-5-16(15)18/h1-6,9-11,13H,7-8,12H2,(H,25,26)
InChIKeyATGSCBFTQXPBMG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.63
Rot. Bonds5

About 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 134241838) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID134241838
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H17N3O2S/c25-19(26)12-27-21-23-17-6-3-11-22-20(17)24(21)18-10-9-14(13-7-8-13)15-4-1-2-5-16(15)18/h1-6,9-11,13H,7-8,12H2,(H,25,26)
InChIKeyATGSCBFTQXPBMG-UHFFFAOYSA-N
XLogP4.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 134241838) is 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is ATGSCBFTQXPBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-19(26)12-27-21-23-17-6-3-11-22-20(17)24(21)18-10-9-14(13-7-8-13)15-4-1-2-5-16(15)18/h1-6,9-11,13H,7-8,12H2,(H,25,26).
What are the key properties of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 375.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 134241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).