ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C20H22N4O3S — CID 55515823

IUPACethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(Cc3ccccc3)nn2)sc(C)c1CC
InChIInChI=1S/C20H22N4O3S/c1-4-15-13(3)28-19(17(15)20(26)27-5-2)21-18(25)16-12-24(23-22-16)11-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,21,25)
InChIKeyZTKGBIRPBWZLDX-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55515823) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55515823
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(Cc3ccccc3)nn2)sc(C)c1CC
InChIInChI=1S/C20H22N4O3S/c1-4-15-13(3)28-19(17(15)20(26)27-5-2)21-18(25)16-12-24(23-22-16)11-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,21,25)
InChIKeyZTKGBIRPBWZLDX-UHFFFAOYSA-N
XLogP3.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 112763429
ethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26694238
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 18152907
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 2-[(6-chloropyridine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 52895368
ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 1008955
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 4-ethyl-5-methyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 55883672
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55515823) is ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cn(Cc3ccccc3)nn2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is ZTKGBIRPBWZLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-15-13(3)28-19(17(15)20(26)27-5-2)21-18(25)16-12-24(23-22-16)11-14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55515823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).