ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H17ClN4O4S — CID 7696888

IUPACethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COn2nnc3ccc(Cl)cc32)sc(C)c1C
InChIInChI=1S/C17H17ClN4O4S/c1-4-25-17(24)15-9(2)10(3)27-16(15)19-14(23)8-26-22-13-7-11(18)5-6-12(13)20-21-22/h5-7H,4,8H2,1-3H3,(H,19,23)
InChIKeyWVOUJTSZHAANQA-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7696888) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7696888
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Nameethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COn2nnc3ccc(Cl)cc32)sc(C)c1C
InChIInChI=1S/C17H17ClN4O4S/c1-4-25-17(24)15-9(2)10(3)27-16(15)19-14(23)8-26-22-13-7-11(18)5-6-12(13)20-21-22/h5-7H,4,8H2,1-3H3,(H,19,23)
InChIKeyWVOUJTSZHAANQA-UHFFFAOYSA-N
XLogP3.01
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 2695468
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 74267714
N-(1,3-benzodioxol-5-yl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 7696724
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
ethyl 2-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7696888) is ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COn2nnc3ccc(Cl)cc32)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WVOUJTSZHAANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c1-4-25-17(24)15-9(2)10(3)27-16(15)19-14(23)8-26-22-13-7-11(18)5-6-12(13)20-21-22/h5-7H,4,8H2,1-3H3,(H,19,23).
What are the key properties of ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 408.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).