2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one

C15H16N2O5S — CID 11782644

IUPAC2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)OCCS3(=O)=O)c1=O
InChIInChI=1S/C15H16N2O5S/c1-3-17-15(19)11(8-16-17)13(18)10-4-5-12-14(9(10)2)22-6-7-23(12,20)21/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyFTJHDXHKHWJYFL-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.90
Rot. Bonds3

About 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one

2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one (PubChem CID 11782644) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one
PubChem CID11782644
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)OCCS3(=O)=O)c1=O
InChIInChI=1S/C15H16N2O5S/c1-3-17-15(19)11(8-16-17)13(18)10-4-5-12-14(9(10)2)22-6-7-23(12,20)21/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyFTJHDXHKHWJYFL-UHFFFAOYSA-N
XLogP0.90
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one (CID 11782644) is 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)OCCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one?
The InChIKey is FTJHDXHKHWJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-17-15(19)11(8-16-17)13(18)10-4-5-12-14(9(10)2)22-6-7-23(12,20)21/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one?
2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one has a molecular weight of 336.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 11782644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).