[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C19H19ClN4O3S — CID 18158284

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-2-23(10-16-7-8-17(20)28-16)18(25)11-27-19(26)15-5-3-14(4-6-15)9-24-13-21-12-22-24/h3-8,12-13H,2,9-11H2,1H3
InChIKeySTTAJOROPAOGFS-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.25
Rot. Bonds8

About [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 18158284) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID18158284
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-2-23(10-16-7-8-17(20)28-16)18(25)11-27-19(26)15-5-3-14(4-6-15)9-24-13-21-12-22-24/h3-8,12-13H,2,9-11H2,1H3
InChIKeySTTAJOROPAOGFS-UHFFFAOYSA-N
XLogP3.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

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Related Compounds

[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201883
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 78792569
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158280
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612554
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 18158284) is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is STTAJOROPAOGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-2-23(10-16-7-8-17(20)28-16)18(25)11-27-19(26)15-5-3-14(4-6-15)9-24-13-21-12-22-24/h3-8,12-13H,2,9-11H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 418.91 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18158284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).