ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate

C20H19NO6S — CID 39339030

IUPACethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C20H19NO6S/c1-2-26-20(23)15-8-10-16(11-9-15)21-19(22)17-18(14-6-4-3-5-7-14)28(24,25)13-12-27-17/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyPISTXRXGGFKMLN-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.62
Rot. Bonds5

About ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate

ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate (PubChem CID 39339030) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
PubChem CID39339030
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Nameethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C20H19NO6S/c1-2-26-20(23)15-8-10-16(11-9-15)21-19(22)17-18(14-6-4-3-5-7-14)28(24,25)13-12-27-17/h3-11H,2,12-13H2,1H3,(H,21,22)
InChIKeyPISTXRXGGFKMLN-UHFFFAOYSA-N
XLogP2.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate (CID 39339030) is ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1.
What is the InChIKey of ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
The InChIKey is PISTXRXGGFKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-2-26-20(23)15-8-10-16(11-9-15)21-19(22)17-18(14-6-4-3-5-7-14)28(24,25)13-12-27-17/h3-11H,2,12-13H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate?
ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate has a molecular weight of 401.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 39339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).