ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H20N4O3S3 — CID 2201127

IUPACethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc(C)c1C
InChIInChI=1S/C21H20N4O3S3/c1-4-28-19(27)17-12(2)13(3)31-18(17)22-16(26)11-30-21-24-23-20-25(21)15(10-29-20)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKeyUFPUXQLJZPXFPC-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.04
Rot. Bonds7

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

ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2201127) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2201127
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc(C)c1C
InChIInChI=1S/C21H20N4O3S3/c1-4-28-19(27)17-12(2)13(3)31-18(17)22-16(26)11-30-21-24-23-20-25(21)15(10-29-20)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKeyUFPUXQLJZPXFPC-UHFFFAOYSA-N
XLogP5.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351
ethyl 2-[[2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2241365
ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2241357
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
N-(4-methylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1179264
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2572914
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16518644
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
ethyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 137058773
N-(4-methoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1179263
ethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19719030

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2201127) is ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UFPUXQLJZPXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-4-28-19(27)17-12(2)13(3)31-18(17)22-16(26)11-30-21-24-23-20-25(21)15(10-29-20)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).