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

C25H25N3O2S — CID 134241828

IUPACethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C25H25N3O2S/c1-2-30-23(29)10-6-16-31-25-27-21-9-5-15-26-24(21)28(25)22-14-13-18(17-11-12-17)19-7-3-4-8-20(19)22/h3-5,7-9,13-15,17H,2,6,10-12,16H2,1H3
InChIKeyHJFOKWGYKHXMTF-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.89
Rot. Bonds8

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

ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate (PubChem CID 134241828) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
PubChem CID134241828
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Nameethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C25H25N3O2S/c1-2-30-23(29)10-6-16-31-25-27-21-9-5-15-26-24(21)28(25)22-14-13-18(17-11-12-17)19-7-3-4-8-20(19)22/h3-5,7-9,13-15,17H,2,6,10-12,16H2,1H3
InChIKeyHJFOKWGYKHXMTF-UHFFFAOYSA-N
XLogP5.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate (CID 134241828) is ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate is CCOC(=O)CCCSc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
The InChIKey is HJFOKWGYKHXMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-2-30-23(29)10-6-16-31-25-27-21-9-5-15-26-24(21)28(25)22-14-13-18(17-11-12-17)19-7-3-4-8-20(19)22/h3-5,7-9,13-15,17H,2,6,10-12,16H2,1H3.
What are the key properties of ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate?
ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate has a molecular weight of 431.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 134241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).