2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid

C14H19NO5S — CID 652571

IUPAC2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-3-19-10-5-6-12(20-4-2)11(7-10)15-13(16)8-21-9-14(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWCTKFHQUCXHEKP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.24
Rot. Bonds9

About 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 652571) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID652571
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-3-19-10-5-6-12(20-4-2)11(7-10)15-13(16)8-21-9-14(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWCTKFHQUCXHEKP-UHFFFAOYSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 652571) is 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid is CCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WCTKFHQUCXHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-19-10-5-6-12(20-4-2)11(7-10)15-13(16)8-21-9-14(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 313.38 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-diethoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 652571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).