ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate

C19H20N4O3S — CID 16648920

IUPACethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nnn(-c3ccccc3)c2C)sc(C)c1C
InChIInChI=1S/C19H20N4O3S/c1-5-26-19(25)15-11(2)13(4)27-18(15)20-17(24)16-12(3)23(22-21-16)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H,20,24)
InChIKeySAPSCRLBVNDBBL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 16648920) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID16648920
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nnn(-c3ccccc3)c2C)sc(C)c1C
InChIInChI=1S/C19H20N4O3S/c1-5-26-19(25)15-11(2)13(4)27-18(15)20-17(24)16-12(3)23(22-21-16)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H,20,24)
InChIKeySAPSCRLBVNDBBL-UHFFFAOYSA-N
XLogP3.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16651916
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804228
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 4,5-dimethyl-2-(1H-pyrrole-2-carbonylamino)thiophene-3-carboxylate
CID 43406883
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
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-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3954839

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 16648920) is ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nnn(-c3ccccc3)c2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is SAPSCRLBVNDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-5-26-19(25)15-11(2)13(4)27-18(15)20-17(24)16-12(3)23(22-21-16)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H,20,24).
What are the key properties of ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 16648920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).