propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate

C16H21NO5S — CID 8604556

IUPACpropan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-21-15(19)10-23-9-14(18)17-13-7-5-12(6-8-13)16(20)22-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyPLAOIFKPQQYICQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.49
Rot. Bonds8

About propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate (PubChem CID 8604556) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
PubChem CID8604556
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namepropan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)CSCC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-21-15(19)10-23-9-14(18)17-13-7-5-12(6-8-13)16(20)22-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyPLAOIFKPQQYICQ-UHFFFAOYSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 1179798
propan-2-yl 4-[[2-(1-aminocyclobutyl)acetyl]amino]benzoate
CID 79843320
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
propan-2-yl 4-[[2-[[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylamino]acetyl]amino]benzoate
CID 8905018

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate (CID 8604556) is propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate is CCOC(=O)CSCC(=O)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate?
The InChIKey is PLAOIFKPQQYICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-21-15(19)10-23-9-14(18)17-13-7-5-12(6-8-13)16(20)22-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate has a molecular weight of 339.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 8604556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).