4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C21H21NO6S — CID 123106971

IUPAC4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)S(=O)Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H21NO6S/c1-3-22-17-10-16(8-9-18(17)28-11-19(22)23)20(24)13(2)29(27)12-14-4-6-15(7-5-14)21(25)26/h4-10,13H,3,11-12H2,1-2H3,(H,25,26)
InChIKeySNCMQIAGDQDMSU-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.65
Rot. Bonds7

About 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106971) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106971
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)S(=O)Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H21NO6S/c1-3-22-17-10-16(8-9-18(17)28-11-19(22)23)20(24)13(2)29(27)12-14-4-6-15(7-5-14)21(25)26/h4-10,13H,3,11-12H2,1-2H3,(H,25,26)
InChIKeySNCMQIAGDQDMSU-UHFFFAOYSA-N
XLogP2.65
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
CID 23408383
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione
CID 84572076
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023835
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408331

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106971) is 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is CCN1C(=O)COc2ccc(C(=O)C(C)S(=O)Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is SNCMQIAGDQDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-22-17-10-16(8-9-18(17)28-11-19(22)23)20(24)13(2)29(27)12-14-4-6-15(7-5-14)21(25)26/h4-10,13H,3,11-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).