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

C19H20N4O5S2 — CID 2159400

IUPACmethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C19H20N4O5S2/c1-26-12-6-7-14(27-2)13(9-12)23-16(10-20-18(25)15-5-4-8-29-15)21-22-19(23)30-11-17(24)28-3/h4-9H,10-11H2,1-3H3,(H,20,25)
InChIKeyFEIKXXXHWYWLAL-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.54
Rot. Bonds9

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

methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159400) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159400
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C19H20N4O5S2/c1-26-12-6-7-14(27-2)13(9-12)23-16(10-20-18(25)15-5-4-8-29-15)21-22-19(23)30-11-17(24)28-3/h4-9H,10-11H2,1-3H3,(H,20,25)
InChIKeyFEIKXXXHWYWLAL-UHFFFAOYSA-N
XLogP2.54
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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

Ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159401
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-(3-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666686
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
1-(5-Chlorothiophen-2-yl)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16286673
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
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
2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 1977009
N-[2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 16334951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159400) is methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FEIKXXXHWYWLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-26-12-6-7-14(27-2)13(9-12)23-16(10-20-18(25)15-5-4-8-29-15)21-22-19(23)30-11-17(24)28-3/h4-9H,10-11H2,1-3H3,(H,20,25).
What are the key properties of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 448.53 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).