ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

C24H24N4O3S2 — CID 1284150

IUPACethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCSc1nnc2ccccn12
InChIInChI=1S/C24H24N4O3S2/c1-4-31-23(30)21-18(17-9-8-15(2)16(3)13-17)14-33-22(21)25-20(29)10-12-32-24-27-26-19-7-5-6-11-28(19)24/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,25,29)
InChIKeyVTMCRFMDBNLKMD-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.37
Rot. Bonds8

About ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 1284150) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
PubChem CID1284150
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCSc1nnc2ccccn12
InChIInChI=1S/C24H24N4O3S2/c1-4-31-23(30)21-18(17-9-8-15(2)16(3)13-17)14-33-22(21)25-20(29)10-12-32-24-27-26-19-7-5-6-11-28(19)24/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,25,29)
InChIKeyVTMCRFMDBNLKMD-UHFFFAOYSA-N
XLogP5.37
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.37
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

methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
ethyl 6-methyl-2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3646879
ethyl 2-(2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4125054
ethyl 2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2460682
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
2-{2-[1-(2-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 3193806
ethyl 2-(2-((5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4651482
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919
Methyl 3-[[[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)thiophene-2-carbonyl]amino]methyl]benzoate
CID 169552567
ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2320258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate (CID 1284150) is ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is VTMCRFMDBNLKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-4-31-23(30)21-18(17-9-8-15(2)16(3)13-17)14-33-22(21)25-20(29)10-12-32-24-27-26-19-7-5-6-11-28(19)24/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,25,29).
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 1284150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).