ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate

C23H22N4O3S — CID 1251361

IUPACethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn34)c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-4-30-22(29)17-8-10-18(11-9-17)27-15(2)13-19(16(27)3)20(28)14-31-23-25-24-21-7-5-6-12-26(21)23/h5-13H,4,14H2,1-3H3
InChIKeyOVFIOMXUPZCXFM-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.29
Rot. Bonds7

About ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate (PubChem CID 1251361) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
PubChem CID1251361
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Nameethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn34)c2C)cc1
InChIInChI=1S/C23H22N4O3S/c1-4-30-22(29)17-8-10-18(11-9-17)27-15(2)13-19(16(27)3)20(28)14-31-23-25-24-21-7-5-6-12-26(21)23/h5-13H,4,14H2,1-3H3
InChIKeyOVFIOMXUPZCXFM-UHFFFAOYSA-N
XLogP4.29
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate (CID 1251361) is ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn34)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
The InChIKey is OVFIOMXUPZCXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-4-30-22(29)17-8-10-18(11-9-17)27-15(2)13-19(16(27)3)20(28)14-31-23-25-24-21-7-5-6-12-26(21)23/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1251361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).