ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H22N4O3S2 — CID 2159394

IUPACethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-2-27-18(25)14-29-20-23-22-17(13-21-19(26)16-9-6-12-28-16)24(20)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26)
InChIKeyAXCWYUCYGBHIBV-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.17
Rot. Bonds10

About ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159394) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159394
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Nameethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-2-27-18(25)14-29-20-23-22-17(13-21-19(26)16-9-6-12-28-16)24(20)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26)
InChIKeyAXCWYUCYGBHIBV-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

Methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159444
ethyl 2-((4-phenyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159395
N-[2-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2212788
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
Ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3239114
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866660
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
N-{1-[5-({2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495245
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495254
N-{[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
CID 6495273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159394) is ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1.
What is the InChIKey of ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AXCWYUCYGBHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-2-27-18(25)14-29-20-23-22-17(13-21-19(26)16-9-6-12-28-16)24(20)11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 430.56 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).