ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C23H26N4O4S2 — CID 2443401

IUPACethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C23H26N4O4S2/c1-6-27-20(16-10-8-9-13(3)11-16)25-26-23(27)32-12-17(29)24-21-18(22(30)31-7-2)14(4)19(33-21)15(5)28/h8-11H,6-7,12H2,1-5H3,(H,24,29)
InChIKeyMCQVLZITDHPNMC-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.75
Rot. Bonds9

About ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2443401) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2443401
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Nameethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C23H26N4O4S2/c1-6-27-20(16-10-8-9-13(3)11-16)25-26-23(27)32-12-17(29)24-21-18(22(30)31-7-2)14(4)19(33-21)15(5)28/h8-11H,6-7,12H2,1-5H3,(H,24,29)
InChIKeyMCQVLZITDHPNMC-UHFFFAOYSA-N
XLogP4.75
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
5-Acetyl-4-methyl-2-[2-(5-phenyl-tetrazol-2-yl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 651347
5-Acetyl-4-methyl-2-[2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 656211
ethyl 5-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126032
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
isopropyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1045984
Ethyl 2-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4248107
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
Ethyl 2-{2-[(4-benzyl-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5205001
Ethyl 2-[[2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 16284607
Methyl 2-[[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16306299

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2443401) is ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is MCQVLZITDHPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-6-27-20(16-10-8-9-13(3)11-16)25-26-23(27)32-12-17(29)24-21-18(22(30)31-7-2)14(4)19(33-21)15(5)28/h8-11H,6-7,12H2,1-5H3,(H,24,29).
What are the key properties of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2443401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).