ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate

C19H21NO4S — CID 7729626

IUPACethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(22)15-6-4-5-14(11-15)12-25-13-18(21)20-16-7-9-17(23-2)10-8-16/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyXTBZHNKRBIMVBW-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.74
Rot. Bonds8

About ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate

ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 7729626) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID7729626
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(22)15-6-4-5-14(11-15)12-25-13-18(21)20-16-7-9-17(23-2)10-8-16/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyXTBZHNKRBIMVBW-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17296525
N-(4-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 733609
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 1179798
2-[(3-methoxyphenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 75482272
2-[(3-methylphenyl)methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7914800
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate (CID 7729626) is ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSCC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is XTBZHNKRBIMVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-24-19(22)15-6-4-5-14(11-15)12-25-13-18(21)20-16-7-9-17(23-2)10-8-16/h4-11H,3,12-13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 359.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7729626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).