[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C21H16N2O7S — CID 55491378

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H16N2O7S/c1-11-7-18(23-20(26)16-3-2-6-28-16)31-19(11)21(27)30-9-14(24)12-4-5-15-13(8-12)22-17(25)10-29-15/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyFQUXNQXYHJLKTC-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.27
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 55491378) has the molecular formula C21H16N2O7S and a molecular weight of 440.43 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID55491378
Molecular FormulaC21H16N2O7S
Molecular Weight440.43 g/mol
Exact Mass440.07
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H16N2O7S/c1-11-7-18(23-20(26)16-3-2-6-28-16)31-19(11)21(27)30-9-14(24)12-4-5-15-13(8-12)22-17(25)10-29-15/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyFQUXNQXYHJLKTC-UHFFFAOYSA-N
XLogP3.27
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 4611682
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
N-[4-(furan-2-carbonylamino)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55504919
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617729
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55521763
[2-oxo-2-(prop-2-enylamino)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 17404648
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2624130
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 38374216
[(3R)-2-oxooxolan-3-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 40952480
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 55491378) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is FQUXNQXYHJLKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S/c1-11-7-18(23-20(26)16-3-2-6-28-16)31-19(11)21(27)30-9-14(24)12-4-5-15-13(8-12)22-17(25)10-29-15/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55491378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).