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

C16H17NO4S — CID 678688

IUPACethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)11-22-10-14-4-3-9-21-14/h3-9H,2,10-11H2,1H3,(H,17,18)
InChIKeyWQGRGOZBEDXSRU-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate (PubChem CID 678688) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
PubChem CID678688
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1
InChIInChI=1S/C16H17NO4S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)11-22-10-14-4-3-9-21-14/h3-9H,2,10-11H2,1H3,(H,17,18)
InChIKeyWQGRGOZBEDXSRU-UHFFFAOYSA-N
XLogP3.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate with MolForge

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Related Compounds

(2E)-N-(4-Acetylphenyl)-3-(5-ethyl-2-furyl)acrylamide
CID 7464118
Methyl 4-(3-phenoxypropanoylamino)benzoate
CID 725603
Butyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 1903239
Ethyl 4-{[5-(2-furyl)-3-oxo-1-cyclohexen-1-yl]amino}benzoate
CID 2878114
N-(4-acetylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetamide
CID 659988
N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)propanamide
CID 941877
butyl 4-{[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 1561945
Propyl 4-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2165163
Isopropyl 2-((3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl)thio)acetate
CID 2833663
Ethyl 5-cyano-4-(2-furyl)-6-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)-2-phenyl-1,4-dihydro-3-pyridinecarboxylate
CID 2941157
butyl 4-{[(2E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 6162538
(E)-N-(4-acetylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712905

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate (CID 678688) is ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1.
What is the InChIKey of ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is WQGRGOZBEDXSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)11-22-10-14-4-3-9-21-14/h3-9H,2,10-11H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate?
ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 319.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 678688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).