[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate

C15H11NO5S — CID 2346452

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccs3)cc2N1
InChIInChI=1S/C15H11NO5S/c17-11(7-21-15(19)13-2-1-5-22-13)9-3-4-12-10(6-9)16-14(18)8-20-12/h1-6H,7-8H2,(H,16,18)
InChIKeyFONZNRFJENKFAO-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.12
Rot. Bonds4

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate (PubChem CID 2346452) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
PubChem CID2346452
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cccs3)cc2N1
InChIInChI=1S/C15H11NO5S/c17-11(7-21-15(19)13-2-1-5-22-13)9-3-4-12-10(6-9)16-14(18)8-20-12/h1-6H,7-8H2,(H,16,18)
InChIKeyFONZNRFJENKFAO-UHFFFAOYSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 4164527
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978512
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617729
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate (CID 2346452) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate is O=C1COc2ccc(C(=O)COC(=O)c3cccs3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate?
The InChIKey is FONZNRFJENKFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-11(7-21-15(19)13-2-1-5-22-13)9-3-4-12-10(6-9)16-14(18)8-20-12/h1-6H,7-8H2,(H,16,18).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2346452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).