2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid

C15H19N3O2S — CID 20955361

IUPAC2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C15H19N3O2S/c19-14(20)10-21-9-13-17-12-7-4-8-16-15(12)18(13)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyWWXDIBGMMVNXRQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.25
Rot. Bonds5

About 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid

2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid (PubChem CID 20955361) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid
PubChem CID20955361
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cccnc2n1C1CCCCC1
InChIInChI=1S/C15H19N3O2S/c19-14(20)10-21-9-13-17-12-7-4-8-16-15(12)18(13)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyWWXDIBGMMVNXRQ-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid (CID 20955361) is 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2cccnc2n1C1CCCCC1.
What is the InChIKey of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is WWXDIBGMMVNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-14(20)10-21-9-13-17-12-7-4-8-16-15(12)18(13)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20).
What are the key properties of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid?
2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 20955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).