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

C21H24N4O3S2 — CID 16518644

IUPACethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)sc(C)c1C
InChIInChI=1S/C21H24N4O3S2/c1-6-28-20(27)17-13(3)14(4)30-19(17)22-16(26)11-29-21-24-23-18(25(21)5)15-9-7-12(2)8-10-15/h7-10H,6,11H2,1-5H3,(H,22,26)
InChIKeyKSGHXXCIGIGKFQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.38
Rot. Bonds7

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

ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 16518644) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID16518644
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)sc(C)c1C
InChIInChI=1S/C21H24N4O3S2/c1-6-28-20(27)17-13(3)14(4)30-19(17)22-16(26)11-29-21-24-23-18(25(21)5)15-9-7-12(2)8-10-15/h7-10H,6,11H2,1-5H3,(H,22,26)
InChIKeyKSGHXXCIGIGKFQ-UHFFFAOYSA-N
XLogP4.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730731
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
ethyl 2-[[2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19724567
ethyl 2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17301626
methyl 5-methyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17301588
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3568483
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027
ethyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19642881
diethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17303862
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19730740

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KSGHXXCIGIGKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-6-28-20(27)17-13(3)14(4)30-19(17)22-16(26)11-29-21-24-23-18(25(21)5)15-9-7-12(2)8-10-15/h7-10H,6,11H2,1-5H3,(H,22,26).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16518644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).