4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid

C24H24N4O5S — CID 1135682

IUPAC4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)c(C(=O)O)cc1OC
InChIInChI=1S/C24H24N4O5S/c1-12-6-13(2)15-8-14(3)22-26-27-24(28(22)18(15)7-12)34-11-21(29)25-17-10-20(33-5)19(32-4)9-16(17)23(30)31/h6-10H,11H2,1-5H3,(H,25,29)(H,30,31)
InChIKeyNLOWMWMZOPGMLV-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.25
Rot. Bonds7

About 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid

4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1135682) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID1135682
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)c(C(=O)O)cc1OC
InChIInChI=1S/C24H24N4O5S/c1-12-6-13(2)15-8-14(3)22-26-27-24(28(22)18(15)7-12)34-11-21(29)25-17-10-20(33-5)19(32-4)9-16(17)23(30)31/h6-10H,11H2,1-5H3,(H,25,29)(H,30,31)
InChIKeyNLOWMWMZOPGMLV-UHFFFAOYSA-N
XLogP4.25
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1153426
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
1-morpholin-4-yl-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1135670
2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 3177875
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'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1135778
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 24991816
N-(2,4-dimethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 3190021
N-(2,5-diethoxyphenyl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1172047
ethyl 3-[[2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1135760
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid (CID 1135682) is 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid is COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is NLOWMWMZOPGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-12-6-13(2)15-8-14(3)22-26-27-24(28(22)18(15)7-12)34-11-21(29)25-17-10-20(33-5)19(32-4)9-16(17)23(30)31/h6-10H,11H2,1-5H3,(H,25,29)(H,30,31).
What are the key properties of 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 480.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1135682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).