[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C22H22N2O7S — CID 55308750

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22N2O7S/c1-29-9-8-23-21(27)13-32-19-5-3-2-4-15(19)22(28)31-11-17(25)14-6-7-18-16(10-14)24-20(26)12-30-18/h2-7,10H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOEEFXRBXTHUABW-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.91
Rot. Bonds10

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 55308750) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID55308750
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22N2O7S/c1-29-9-8-23-21(27)13-32-19-5-3-2-4-15(19)22(28)31-11-17(25)14-6-7-18-16(10-14)24-20(26)12-30-18/h2-7,10H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOEEFXRBXTHUABW-UHFFFAOYSA-N
XLogP1.91
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605610
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2624130
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926827
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
CID 27726660

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 55308750) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=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] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is OEEFXRBXTHUABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-29-9-8-23-21(27)13-32-19-5-3-2-4-15(19)22(28)31-11-17(25)14-6-7-18-16(10-14)24-20(26)12-30-18/h2-7,10H,8-9,11-13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 458.49 g/mol, XLogP of 1.91, 10 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] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 55308750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).