ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate

C28H26N4O3S — CID 1277358

IUPACethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1
InChIInChI=1S/C28H26N4O3S/c1-5-35-27(34)20-10-12-21(13-11-20)31-18(3)15-23(19(31)4)25(33)16-36-28-30-29-26-14-17(2)22-8-6-7-9-24(22)32(26)28/h6-15H,5,16H2,1-4H3
InChIKeyBRKFRJSXWFKTST-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.75
Rot. Bonds7

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

ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 1277358) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
PubChem CID1277358
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Nameethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1
InChIInChI=1S/C28H26N4O3S/c1-5-35-27(34)20-10-12-21(13-11-20)31-18(3)15-23(19(31)4)25(33)16-36-28-30-29-26-14-17(2)22-8-6-7-9-24(22)32(26)28/h6-15H,5,16H2,1-4H3
InChIKeyBRKFRJSXWFKTST-UHFFFAOYSA-N
XLogP5.75
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.75
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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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 982831
1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 4813013
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
1-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2546628
N-ethyl-N-(2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18127799
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
N-[(2-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18201698
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
methyl 4-[3-[2-(1-ethylimidazol-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 25416181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate (CID 1277358) is ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is BRKFRJSXWFKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-5-35-27(34)20-10-12-21(13-11-20)31-18(3)15-23(19(31)4)25(33)16-36-28-30-29-26-14-17(2)22-8-6-7-9-24(22)32(26)28/h6-15H,5,16H2,1-4H3.
What are the key properties of ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 498.61 g/mol, XLogP of 5.75, 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-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).