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

C23H22N4O3S2 — CID 1281406

IUPACethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C23H22N4O3S2/c1-4-30-22(29)20-17(16-9-8-14(2)15(3)11-16)12-31-21(20)24-19(28)13-32-23-26-25-18-7-5-6-10-27(18)23/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyFQAYVOQQLMYMKG-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.98
Rot. Bonds7

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

ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 1281406) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID1281406
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CSc1nnc2ccccn12
InChIInChI=1S/C23H22N4O3S2/c1-4-30-22(29)20-17(16-9-8-14(2)15(3)11-16)12-31-21(20)24-19(28)13-32-23-26-25-18-7-5-6-10-27(18)23/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyFQAYVOQQLMYMKG-UHFFFAOYSA-N
XLogP4.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.98
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-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 1281406) is ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CSc1nnc2ccccn12.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FQAYVOQQLMYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-4-30-22(29)20-17(16-9-8-14(2)15(3)11-16)12-31-21(20)24-19(28)13-32-23-26-25-18-7-5-6-10-27(18)23/h5-12H,4,13H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 4.98, 7 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-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).