ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H21ClN4O4S — CID 16651916

IUPACethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2COC)sc(C)c1C
InChIInChI=1S/C20H21ClN4O4S/c1-5-29-20(27)16-11(2)12(3)30-19(16)22-18(26)17-15(10-28-4)25(24-23-17)14-8-6-13(21)7-9-14/h6-9H,5,10H2,1-4H3,(H,22,26)
InChIKeyVBKXCRMFKUHRPY-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 16651916) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID16651916
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Nameethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2COC)sc(C)c1C
InChIInChI=1S/C20H21ClN4O4S/c1-5-29-20(27)16-11(2)12(3)30-19(16)22-18(26)17-15(10-28-4)25(24-23-17)14-8-6-13(21)7-9-14/h6-9H,5,10H2,1-4H3,(H,22,26)
InChIKeyVBKXCRMFKUHRPY-UHFFFAOYSA-N
XLogP4.17
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 16648920
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
1-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 16651918
N-(2,5-dichlorophenyl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 16651608
1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-5-(methoxymethyl)triazole-4-carboxamide
CID 16651925
N-(5-acetyl-2-methoxyphenyl)-1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carboxamide
CID 16651940
1-(4-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)triazole-4-carboxamide
CID 16651900
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
5-(methoxymethyl)-1-(4-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 16651675
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
methyl 2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2610128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 16651916) is ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2COC)sc(C)c1C.
What is the InChIKey of ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VBKXCRMFKUHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-5-29-20(27)16-11(2)12(3)30-19(16)22-18(26)17-15(10-28-4)25(24-23-17)14-8-6-13(21)7-9-14/h6-9H,5,10H2,1-4H3,(H,22,26).
What are the key properties of ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 16651916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).