ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate

C18H19NO5S2 — CID 8506477

IUPACethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C18H19NO5S2/c1-2-23-18(22)13-5-7-14(8-6-13)19-16(20)10-24-17(21)12-25-11-15-4-3-9-26-15/h3-9H,2,10-12H2,1H3,(H,19,20)
InChIKeyRGHWUPZRMGVCEK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.34
Rot. Bonds9

About ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate (PubChem CID 8506477) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
PubChem CID8506477
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Nameethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C18H19NO5S2/c1-2-23-18(22)13-5-7-14(8-6-13)19-16(20)10-24-17(21)12-25-11-15-4-3-9-26-15/h3-9H,2,10-12H2,1H3,(H,19,20)
InChIKeyRGHWUPZRMGVCEK-UHFFFAOYSA-N
XLogP3.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7799286
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505889
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
ethyl 4-[[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7362556
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928
[2-(4-ethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799264
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506483
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506554
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate (CID 8506477) is ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)CSCc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate?
The InChIKey is RGHWUPZRMGVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-2-23-18(22)13-5-7-14(8-6-13)19-16(20)10-24-17(21)12-25-11-15-4-3-9-26-15/h3-9H,2,10-12H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate has a molecular weight of 393.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8506477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).