ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate

C12H15N3O2S — CID 79293703

IUPACethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=S)[nH]c2cc(C)cnc21
InChIInChI=1S/C12H15N3O2S/c1-4-17-11(16)8(3)15-10-9(14-12(15)18)5-7(2)6-13-10/h5-6,8H,4H2,1-3H3,(H,14,18)
InChIKeyBYKBDAAUXZXDPS-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate

ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate (PubChem CID 79293703) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate
PubChem CID79293703
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=S)[nH]c2cc(C)cnc21
InChIInChI=1S/C12H15N3O2S/c1-4-17-11(16)8(3)15-10-9(14-12(15)18)5-7(2)6-13-10/h5-6,8H,4H2,1-3H3,(H,14,18)
InChIKeyBYKBDAAUXZXDPS-UHFFFAOYSA-N
XLogP2.53
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate?
The IUPAC name of ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate (CID 79293703) is ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate?
The canonical SMILES for ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate is CCOC(=O)C(C)n1c(=S)[nH]c2cc(C)cnc21.
What is the InChIKey of ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate?
The InChIKey is BYKBDAAUXZXDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-4-17-11(16)8(3)15-10-9(14-12(15)18)5-7(2)6-13-10/h5-6,8H,4H2,1-3H3,(H,14,18).
What are the key properties of ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate?
ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate has a molecular weight of 265.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)propanoate is sourced from PubChem (CID 79293703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).