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

C19H23FN2O5S — CID 15278545

IUPAC4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(C)c21
InChIInChI=1S/C19H23FN2O5S/c1-5-22-19(24)13(9-21-22)17(23)12-8-14(20)18-16(11(12)4)15(27-6-2)7-10(3)28(18,25)26/h8-10,15,21H,5-7H2,1-4H3
InChIKeyGQOCWZYGVURYAV-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.52
Rot. Bonds5

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

4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15278545) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15278545
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(C)c21
InChIInChI=1S/C19H23FN2O5S/c1-5-22-19(24)13(9-21-22)17(23)12-8-14(20)18-16(11(12)4)15(27-6-2)7-10(3)28(18,25)26/h8-10,15,21H,5-7H2,1-4H3
InChIKeyGQOCWZYGVURYAV-UHFFFAOYSA-N
XLogP2.52
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-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
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
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)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-(8-fluoro-5-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118414
4-(2-Fluoroethoxy)-5-chloro-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonyl-8-fluorothiochroman-1,1-dioxide
CID 53855775
2-ethyl-4-(5-fluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 54164409

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (CID 15278545) is 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is CCOC1CC(C)S(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(C)c21.
What is the InChIKey of 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is GQOCWZYGVURYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-5-22-19(24)13(9-21-22)17(23)12-8-14(20)18-16(11(12)4)15(27-6-2)7-10(3)28(18,25)26/h8-10,15,21H,5-7H2,1-4H3.
What are the key properties of 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 410.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-8-fluoro-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15278545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).