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

C17H19FN2O5S — CID 15278557

IUPAC2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1=O
InChIInChI=1S/C17H19FN2O5S/c1-4-20-17(22)11(8-19-20)15(21)10-7-12(18)16-14(9(10)2)13(25-3)5-6-26(16,23)24/h7-8,13,19H,4-6H2,1-3H3
InChIKeyKHVDQGUHEXUBQF-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.74
Rot. Bonds4

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

2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one (PubChem CID 15278557) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
PubChem CID15278557
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1=O
InChIInChI=1S/C17H19FN2O5S/c1-4-20-17(22)11(8-19-20)15(21)10-7-12(18)16-14(9(10)2)13(25-3)5-6-26(16,23)24/h7-8,13,19H,4-6H2,1-3H3
InChIKeyKHVDQGUHEXUBQF-UHFFFAOYSA-N
XLogP1.74
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.74
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-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-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 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 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) is 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The InChIKey is KHVDQGUHEXUBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-4-20-17(22)11(8-19-20)15(21)10-7-12(18)16-14(9(10)2)13(25-3)5-6-26(16,23)24/h7-8,13,19H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one has a molecular weight of 382.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15278557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).