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

C19H20N4O3S — CID 56528750

IUPACethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C)nc2-c2ccccc2)cc1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-19(25)17-12(2)10-16(27-17)21-15(24)11-23-18(20-13(3)22-23)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,21,24)
InChIKeyIFCSQHYPDMCALI-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.44
Rot. Bonds6

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

ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 56528750) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID56528750
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C)nc2-c2ccccc2)cc1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-19(25)17-12(2)10-16(27-17)21-15(24)11-23-18(20-13(3)22-23)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,21,24)
InChIKeyIFCSQHYPDMCALI-UHFFFAOYSA-N
XLogP3.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-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 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
ethyl 3-methyl-5-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 51318878
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30795038
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
ethyl 5-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 31903476
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 56528750) is ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C)nc2-c2ccccc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is IFCSQHYPDMCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-26-19(25)17-12(2)10-16(27-17)21-15(24)11-23-18(20-13(3)22-23)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 56528750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).