ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate

C24H24N4O5S — CID 1135760

IUPACethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)c1
InChIInChI=1S/C24H24N4O5S/c1-5-33-23(30)15-7-6-8-17(10-15)25-21(29)13-34-24-27-26-22-14(2)9-16-11-19(31-3)20(32-4)12-18(16)28(22)24/h6-12H,5,13H2,1-4H3,(H,25,29)
InChIKeyDOMREIFHCNUFAY-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.12
Rot. Bonds8

About ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1135760) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1135760
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Nameethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)c1
InChIInChI=1S/C24H24N4O5S/c1-5-33-23(30)15-7-6-8-17(10-15)25-21(29)13-34-24-27-26-22-14(2)9-16-11-19(31-3)20(32-4)12-18(16)28(22)24/h6-12H,5,13H2,1-4H3,(H,25,29)
InChIKeyDOMREIFHCNUFAY-UHFFFAOYSA-N
XLogP4.12
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
ethyl 4-[[2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1153385
N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 983878
N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1135778
ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3190012
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
ethyl 3-[[2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757521
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate (CID 1135760) is ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)c1.
What is the InChIKey of ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is DOMREIFHCNUFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-5-33-23(30)15-7-6-8-17(10-15)25-21(29)13-34-24-27-26-22-14(2)9-16-11-19(31-3)20(32-4)12-18(16)28(22)24/h6-12H,5,13H2,1-4H3,(H,25,29).
What are the key properties of ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 480.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1135760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).