ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate

C28H26N4O3S2 — CID 46303989

IUPACethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C28H26N4O3S2/c1-4-22(37-28-31-30-23-15-17(3)19-13-9-10-14-21(19)32(23)28)25(33)29-26-24(27(34)35-5-2)20(16-36-26)18-11-7-6-8-12-18/h6-16,22H,4-5H2,1-3H3,(H,29,33)
InChIKeyXZPQSQVLSVUUIZ-UHFFFAOYSA-N
MW530.68 g/mol
LogP6.61
Rot. Bonds8

About ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 46303989) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID46303989
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Nameethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C28H26N4O3S2/c1-4-22(37-28-31-30-23-15-17(3)19-13-9-10-14-21(19)32(23)28)25(33)29-26-24(27(34)35-5-2)20(16-36-26)18-11-7-6-8-12-18/h6-16,22H,4-5H2,1-3H3,(H,29,33)
InChIKeyXZPQSQVLSVUUIZ-UHFFFAOYSA-N
XLogP6.61
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46303890
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303992
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-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2393164
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 1181757
methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 3168542
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate (CID 46303989) is ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12.
What is the InChIKey of ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is XZPQSQVLSVUUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-4-22(37-28-31-30-23-15-17(3)19-13-9-10-14-21(19)32(23)28)25(33)29-26-24(27(34)35-5-2)20(16-36-26)18-11-7-6-8-12-18/h6-16,22H,4-5H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 530.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 46303989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).