5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid

C16H17NO5S — CID 28896261

IUPAC5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H17NO5S/c1-2-21-13-6-4-3-5-12(13)17-15(18)10-23-9-11-7-8-14(22-11)16(19)20/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyOQFGYHRIHUOFRL-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.25
Rot. Bonds8

About 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid

5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 28896261) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID28896261
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H17NO5S/c1-2-21-13-6-4-3-5-12(13)17-15(18)10-23-9-11-7-8-14(22-11)16(19)20/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyOQFGYHRIHUOFRL-UHFFFAOYSA-N
XLogP3.25
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 1412043
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
N-(2-ethoxyphenyl)-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769058
2-(2-bromoethylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 92936508
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778
N-(2-ethoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66102705
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-(dimethylamino)phenyl]-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1412036
5-(benzenesulfonylmethyl)-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 26736329
N-(2-ethoxyphenyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 35529212

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid (CID 28896261) is 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid is CCOc1ccccc1NC(=O)CSCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is OQFGYHRIHUOFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-21-13-6-4-3-5-12(13)17-15(18)10-23-9-11-7-8-14(22-11)16(19)20/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 28896261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).