[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H21NO5S — CID 42978512

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCc2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2C1
InChIInChI=1S/C21H21NO5S/c1-2-12-3-6-18-14(7-12)9-19(28-18)21(25)27-10-16(23)13-4-5-17-15(8-13)22-20(24)11-26-17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24)
InChIKeyQWMMXQDBBQXKSG-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.63
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 42978512) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID42978512
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC1CCc2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2C1
InChIInChI=1S/C21H21NO5S/c1-2-12-3-6-18-14(7-12)9-19(28-18)21(25)27-10-16(23)13-4-5-17-15(8-13)22-20(24)11-26-17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24)
InChIKeyQWMMXQDBBQXKSG-UHFFFAOYSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7489187
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363483
[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] thiophene-2-carboxylate
CID 2346452
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16556419
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363481
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2503441
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41185556

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [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) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC1CCc2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2C1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is QWMMXQDBBQXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-12-3-6-18-14(7-12)9-19(28-18)21(25)27-10-16(23)13-4-5-17-15(8-13)22-20(24)11-26-17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.63, 5 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] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42978512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).