methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate

C25H28N4O3S2 — CID 46304468

IUPACmethyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C25H28N4O3S2/c1-8-18(22(30)26-23-20(24(31)32-7)15(5)16(6)33-23)34-25-28-27-19-11-13(3)17-10-12(2)9-14(4)21(17)29(19)25/h9-11,18H,8H2,1-7H3,(H,26,30)
InChIKeyKOJBPDYOZWVVKS-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.78
Rot. Bonds6

About methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate (PubChem CID 46304468) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
PubChem CID46304468
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Namemethyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C25H28N4O3S2/c1-8-18(22(30)26-23-20(24(31)32-7)15(5)16(6)33-23)34-25-28-27-19-11-13(3)17-10-12(2)9-14(4)21(17)29(19)25/h9-11,18H,8H2,1-7H3,(H,26,30)
InChIKeyKOJBPDYOZWVVKS-UHFFFAOYSA-N
XLogP5.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46304225
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304378
ethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
CID 46304484
ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46304384
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304432
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304368
ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
CID 46303989
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304138
prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 46304298
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate (CID 46304468) is methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate is CCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate?
The InChIKey is KOJBPDYOZWVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-8-18(22(30)26-23-20(24(31)32-7)15(5)16(6)33-23)34-25-28-27-19-11-13(3)17-10-12(2)9-14(4)21(17)29(19)25/h9-11,18H,8H2,1-7H3,(H,26,30).
What are the key properties of methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate has a molecular weight of 496.66 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46304468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).