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

C18H21FN2O3S — CID 15278540

IUPAC2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CC(C)S3)c1=O
InChIInChI=1S/C18H21FN2O3S/c1-5-21-18(23)12(8-20-21)16(22)11-7-13(19)17-15(10(11)3)14(24-4)6-9(2)25-17/h7-9,14,20H,5-6H2,1-4H3
InChIKeyQFIDICYASJQZSE-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.45
Rot. Bonds4

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

2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one (PubChem CID 15278540) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
PubChem CID15278540
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CC(C)S3)c1=O
InChIInChI=1S/C18H21FN2O3S/c1-5-21-18(23)12(8-20-21)16(22)11-7-13(19)17-15(10(11)3)14(24-4)6-9(2)25-17/h7-9,14,20H,5-6H2,1-4H3
InChIKeyQFIDICYASJQZSE-UHFFFAOYSA-N
XLogP3.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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-(8-fluoro-5-methyl-4-oxo-2,3-dihydrothiochromene-6-carbonyl)-1H-pyrazol-3-one
CID 22118405
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-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one (CID 15278540) is 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2cc(F)c3c(c2C)C(OC)CC(C)S3)c1=O.
What is the InChIKey of 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
The InChIKey is QFIDICYASJQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-5-21-18(23)12(8-20-21)16(22)11-7-13(19)17-15(10(11)3)14(24-4)6-9(2)25-17/h7-9,14,20H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one?
2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one has a molecular weight of 364.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(8-fluoro-4-methoxy-2,5-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15278540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).