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

C25H28N4O3S2 — CID 46304484

IUPACethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)sc(C)c1C
InChIInChI=1S/C25H28N4O3S2/c1-7-32-24(31)21-16(5)17(6)34-23(21)26-20(30)8-9-33-25-28-27-19-12-14(3)18-11-13(2)10-15(4)22(18)29(19)25/h10-12H,7-9H2,1-6H3,(H,26,30)
InChIKeyFUIHNLOHYAUJJL-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.78
Rot. Bonds7

About 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

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 (PubChem CID 46304484) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
PubChem CID46304484
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Nameethyl 4,5-dimethyl-2-[3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)sc(C)c1C
InChIInChI=1S/C25H28N4O3S2/c1-7-32-24(31)21-16(5)17(6)34-23(21)26-20(30)8-9-33-25-28-27-19-12-14(3)18-11-13(2)10-15(4)22(18)29(19)25/h10-12H,7-9H2,1-6H3,(H,26,30)
InChIKeyFUIHNLOHYAUJJL-UHFFFAOYSA-N
XLogP5.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

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
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303772
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46304244
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16518644
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19557462
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
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
ethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 654756
prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46304207
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)CCSc2nnc3cc(C)c4cc(C)cc(C)c4n23)sc(C)c1C.
What is the InChIKey of 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?
The InChIKey is FUIHNLOHYAUJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-7-32-24(31)21-16(5)17(6)34-23(21)26-20(30)8-9-33-25-28-27-19-12-14(3)18-11-13(2)10-15(4)22(18)29(19)25/h10-12H,7-9H2,1-6H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 496.66 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).