4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one

C18H21FN2O5S — CID 15278539

IUPAC4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C18H21FN2O5S/c1-8-6-13(26-5)14-9(2)11(7-12(19)17(14)27(8,24)25)16(22)15-10(3)20-21(4)18(15)23/h7-8,13,20H,6H2,1-5H3
InChIKeyWSNOZVHJPFDBPB-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.95
Rot. Bonds3

About 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 15278539) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID15278539
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21
InChIInChI=1S/C18H21FN2O5S/c1-8-6-13(26-5)14-9(2)11(7-12(19)17(14)27(8,24)25)16(22)15-10(3)20-21(4)18(15)23/h7-8,13,20H,6H2,1-5H3
InChIKeyWSNOZVHJPFDBPB-UHFFFAOYSA-N
XLogP1.95
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one with MolForge

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Related Compounds

8-Fluoro-4-methoxy-2,5-dimethyl-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonylthiochroman-1,1-dioxide
CID 15278538
2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 15278540
4-(5,8-difluoro-4-methoxy-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
CID 15278541
4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
CID 15278542
8-Fluoro-4-ethoxy-2,5-dimethyl-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonyl-thiochroman-1,1-dioxide
CID 15278545
8-Fluoro-4-ethoxy-2,5-dimethyl-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonylthiochroman
CID 15278546
4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
CID 15278547
4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
CID 15278548
2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 15278557
2-ethyl-4-(5-fluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 54164409
4-(2-Fluoroethoxy)-5,8-dimethyl-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonylthiochroman-1,1-dioxide
CID 54179478
2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
CID 54231079

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 15278539) is 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one is COC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c(C)[nH]n(C)c3=O)c(C)c21.
What is the InChIKey of 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is WSNOZVHJPFDBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-8-6-13(26-5)14-9(2)11(7-12(19)17(14)27(8,24)25)16(22)15-10(3)20-21(4)18(15)23/h7-8,13,20H,6H2,1-5H3.
What are the key properties of 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 396.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-4-methoxy-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15278539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).