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

C23H21N3O2S — CID 134241829

IUPAC4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C23H21N3O2S/c27-21(28)8-4-14-29-23-25-19-7-3-13-24-22(19)26(23)20-12-11-16(15-9-10-15)17-5-1-2-6-18(17)20/h1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28)
InChIKeyDIVXCLWOTRTNPW-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.41
Rot. Bonds7

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

4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid (PubChem CID 134241829) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
PubChem CID134241829
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C23H21N3O2S/c27-21(28)8-4-14-29-23-25-19-7-3-13-24-22(19)26(23)20-12-11-16(15-9-10-15)17-5-1-2-6-18(17)20/h1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28)
InChIKeyDIVXCLWOTRTNPW-UHFFFAOYSA-N
XLogP5.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid (CID 134241829) is 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid is O=C(O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
The InChIKey is DIVXCLWOTRTNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-21(28)8-4-14-29-23-25-19-7-3-13-24-22(19)26(23)20-12-11-16(15-9-10-15)17-5-1-2-6-18(17)20/h1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28).
What are the key properties of 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid?
4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid has a molecular weight of 403.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 134241829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).