methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate

C18H18N4O5S3 — CID 55468789

IUPACmethyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O5S3/c1-3-22-16(12-5-4-7-28-12)20-21-18(22)30-10-14(24)27-9-13(23)19-11-6-8-29-15(11)17(25)26-2/h4-8H,3,9-10H2,1-2H3,(H,19,23)
InChIKeyYVXYNOITSNWXES-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.15
Rot. Bonds9

About methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 55468789) has the molecular formula C18H18N4O5S3 and a molecular weight of 466.57 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID55468789
Molecular FormulaC18H18N4O5S3
Molecular Weight466.57 g/mol
Exact Mass466.04
IUPAC Namemethyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccs1
InChIInChI=1S/C18H18N4O5S3/c1-3-22-16(12-5-4-7-28-12)20-21-18(22)30-10-14(24)27-9-13(23)19-11-6-8-29-15(11)17(25)26-2/h4-8H,3,9-10H2,1-2H3,(H,19,23)
InChIKeyYVXYNOITSNWXES-UHFFFAOYSA-N
XLogP3.15
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41052969
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42975209
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146817
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146493
methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 36611397
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41094019
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 55468789) is methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate is CCn1c(SCC(=O)OCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccs1.
What is the InChIKey of methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is YVXYNOITSNWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S3/c1-3-22-16(12-5-4-7-28-12)20-21-18(22)30-10-14(24)27-9-13(23)19-11-6-8-29-15(11)17(25)26-2/h4-8H,3,9-10H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).