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

C17H18F2N2O5S — CID 15278547

IUPAC4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CCS(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21
InChIInChI=1S/C17H18F2N2O5S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(26-4-2)5-6-27(16,24)25/h7-8,12,20H,3-6H2,1-2H3
InChIKeyCBMWNNDEJOTWAR-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.96
Rot. Bonds5

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

4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15278547) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15278547
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CCS(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21
InChIInChI=1S/C17H18F2N2O5S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(26-4-2)5-6-27(16,24)25/h7-8,12,20H,3-6H2,1-2H3
InChIKeyCBMWNNDEJOTWAR-UHFFFAOYSA-N
XLogP1.96
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)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-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
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
4-(2-Fluoroethoxy)-5,8-dimethyl-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonylthiochroman-1,1-dioxide
CID 54179478

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (CID 15278547) is 4-(4-ethoxy-5,8-difluoro-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-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is CCOC1CCS(=O)(=O)c2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21.
What is the InChIKey of 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is CBMWNNDEJOTWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(26-4-2)5-6-27(16,24)25/h7-8,12,20H,3-6H2,1-2H3.
What are the key properties of 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 400.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-5,8-difluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15278547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).