ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate

C12H15N3O2S — CID 79296289

IUPACethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C12H15N3O2S/c1-2-17-11(16)4-3-7-15-10-5-6-13-8-9(10)14-12(15)18/h5-6,8H,2-4,7H2,1H3,(H,14,18)
InChIKeyJAVVUFWSSSONSC-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate

ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate (PubChem CID 79296289) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
PubChem CID79296289
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C12H15N3O2S/c1-2-17-11(16)4-3-7-15-10-5-6-13-8-9(10)14-12(15)18/h5-6,8H,2-4,7H2,1H3,(H,14,18)
InChIKeyJAVVUFWSSSONSC-UHFFFAOYSA-N
XLogP2.44
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)butanoate
CID 79289071
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114537953
1-[2-(2-methylpyrazol-3-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 103008252
ethyl 4-pyrazolo[5,4-c]pyridin-1-ylbutanoate
CID 155778337
1-[2-(2-methylphenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79756408
1-(3-methylbut-2-enyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 106185000
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
1-[2-(dimethylamino)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295922
1-(2-piperidin-1-ylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 24839155
1-(2-cyclopentyloxyethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate (CID 79296289) is ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate is CCOC(=O)CCCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate?
The InChIKey is JAVVUFWSSSONSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-17-11(16)4-3-7-15-10-5-6-13-8-9(10)14-12(15)18/h5-6,8H,2-4,7H2,1H3,(H,14,18).
What are the key properties of ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate?
ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate has a molecular weight of 265.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate is sourced from PubChem (CID 79296289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).