ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24N4O3S2 — CID 1306746

IUPACethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc2c1CCCC2
InChIInChI=1S/C24H24N4O3S2/c1-2-31-23(30)21-16-8-4-6-10-18(16)33-22(21)25-20(29)13-14-32-24-27-26-19-12-11-15-7-3-5-9-17(15)28(19)24/h3,5,7,9,11-12H,2,4,6,8,10,13-14H2,1H3,(H,25,29)
InChIKeyBFRLSPHGZUEWTD-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.12
Rot. Bonds7

About ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1306746) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1306746
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Nameethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc2c1CCCC2
InChIInChI=1S/C24H24N4O3S2/c1-2-31-23(30)21-16-8-4-6-10-18(16)33-22(21)25-20(29)13-14-32-24-27-26-19-12-11-15-7-3-5-9-17(15)28(19)24/h3,5,7,9,11-12H,2,4,6,8,10,13-14H2,1H3,(H,25,29)
InChIKeyBFRLSPHGZUEWTD-UHFFFAOYSA-N
XLogP5.12
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[[2-amino-1-(3-ethoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1930774
ethyl 6-methyl-2-{[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)acetyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5734646
2-[[[2-Amino-1-(3-methoxypropyl)-3-pyrrolo[3,2-b]quinoxalinyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester
CID 1927171
methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
ethyl 2-(2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4125054
Ethyl 4-[({5-methyl-[1,2,4]triazolo[4,3-A]quinolin-1-YL}sulfanyl)methyl]benzoate
CID 1650848
Ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2094413
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Ethyl 6-methyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1306746) is ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BFRLSPHGZUEWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-2-31-23(30)21-16-8-4-6-10-18(16)33-22(21)25-20(29)13-14-32-24-27-26-19-12-11-15-7-3-5-9-17(15)28(19)24/h3,5,7,9,11-12H,2,4,6,8,10,13-14H2,1H3,(H,25,29).
What are the key properties of ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1306746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).