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

C19H17NO6S — CID 8548667

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17NO6S/c1-24-13-3-5-14(6-4-13)27-11-19(23)26-9-16(21)12-2-7-17-15(8-12)20-18(22)10-25-17/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyXLSKUIZRDHABMR-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.54
Rot. Bonds7

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8548667) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8548667
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H17NO6S/c1-24-13-3-5-14(6-4-13)27-11-19(23)26-9-16(21)12-2-7-17-15(8-12)20-18(22)10-25-17/h2-8H,9-11H2,1H3,(H,20,22)
InChIKeyXLSKUIZRDHABMR-UHFFFAOYSA-N
XLogP2.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2129016
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836421
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethoxyphenyl)acetate
CID 22830641
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 23826669
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8548667) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is XLSKUIZRDHABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-24-13-3-5-14(6-4-13)27-11-19(23)26-9-16(21)12-2-7-17-15(8-12)20-18(22)10-25-17/h2-8H,9-11H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 387.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).