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

C20H22N4O5S2 — CID 2159401

IUPACethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C20H22N4O5S2/c1-4-29-18(25)12-31-20-23-22-17(11-21-19(26)16-6-5-9-30-16)24(20)14-10-13(27-2)7-8-15(14)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,26)
InChIKeyKUKZYPZQMSEJGJ-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.93
Rot. Bonds10

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

ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159401) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159401
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Nameethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C20H22N4O5S2/c1-4-29-18(25)12-31-20-23-22-17(11-21-19(26)16-6-5-9-30-16)24(20)14-10-13(27-2)7-8-15(14)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,26)
InChIKeyKUKZYPZQMSEJGJ-UHFFFAOYSA-N
XLogP2.93
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 2-((4-(2,5-dimethoxyphenyl)-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159400
Ethyl 2-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3686515
N-(2,5-dimethoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309507
N-((5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 3408296
N-(2,5-dimethoxyphenyl)-4-(4-isopropyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16019750
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4102711
N-{[5-({[(2-Fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]methyl}thiophene-2-carboxamide
CID 4132273
N-((4-(2,5-dimethoxyphenyl)-5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 4199556
2,4-Diethyl 5-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 4425560
2,4-Diethyl 5-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 5050234
N-{[4-(4-Fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}thiophene-2-carboxamide
CID 5188702
N-((4-(2,5-dimethoxyphenyl)-5-((2-oxo-2-(m-tolylamino)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)thiophene-2-carboxamide
CID 4580572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159401) is ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KUKZYPZQMSEJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-4-29-18(25)12-31-20-23-22-17(11-21-19(26)16-6-5-9-30-16)24(20)14-10-13(27-2)7-8-15(14)28-3/h5-10H,4,11-12H2,1-3H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 462.55 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).