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

C22H24N4O4S2 — CID 2618363

IUPACethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C22H24N4O4S2/c1-5-26-19(15-10-8-7-9-11-15)24-25-22(26)31-12-16(28)23-20-17(21(29)30-6-2)13(3)18(32-20)14(4)27/h7-11H,5-6,12H2,1-4H3,(H,23,28)
InChIKeyDOMXWCMTWKVJIF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.45
Rot. Bonds9

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

ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2618363) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2618363
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Nameethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C22H24N4O4S2/c1-5-26-19(15-10-8-7-9-11-15)24-25-22(26)31-12-16(28)23-20-17(21(29)30-6-2)13(3)18(32-20)14(4)27/h7-11H,5-6,12H2,1-4H3,(H,23,28)
InChIKeyDOMXWCMTWKVJIF-UHFFFAOYSA-N
XLogP4.45
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
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 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 665178
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
Dimethyl 5-amino-3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 2483621
Dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 2511838
Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
5-methyl-4-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2568201
Dimethyl 5-amino-3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 2571541

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-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-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2618363) is ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-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-phenyl-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-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DOMXWCMTWKVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-5-26-19(15-10-8-7-9-11-15)24-25-22(26)31-12-16(28)23-20-17(21(29)30-6-2)13(3)18(32-20)14(4)27/h7-11H,5-6,12H2,1-4H3,(H,23,28).
What are the key properties of ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.45, 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2618363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).