ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate

C11H16N4O2S — CID 79305735

IUPACethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2c(C)nn(CC)c21
InChIInChI=1S/C11H16N4O2S/c1-4-15-10-9(7(3)13-15)12-11(18)14(10)6-8(16)17-5-2/h4-6H2,1-3H3,(H,12,18)
InChIKeyCXDHGWOXDXWCNR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate

ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate (PubChem CID 79305735) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate
PubChem CID79305735
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2c(C)nn(CC)c21
InChIInChI=1S/C11H16N4O2S/c1-4-15-10-9(7(3)13-15)12-11(18)14(10)6-8(16)17-5-2/h4-6H2,1-3H3,(H,12,18)
InChIKeyCXDHGWOXDXWCNR-UHFFFAOYSA-N
XLogP1.79
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate?
The IUPAC name of ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate (CID 79305735) is ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate?
The canonical SMILES for ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate is CCOC(=O)Cn1c(=S)[nH]c2c(C)nn(CC)c21.
What is the InChIKey of ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate?
The InChIKey is CXDHGWOXDXWCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-4-15-10-9(7(3)13-15)12-11(18)14(10)6-8(16)17-5-2/h4-6H2,1-3H3,(H,12,18).
What are the key properties of ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate?
ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate has a molecular weight of 268.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)acetate is sourced from PubChem (CID 79305735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).