2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

C18H21FN2O5S — CID 54231079

IUPAC2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OCCF)CCS3(=O)=O)c1=O
InChIInChI=1S/C18H21FN2O5S/c1-3-21-18(23)13(10-20-21)17(22)12-4-5-15-16(11(12)2)14(26-8-7-19)6-9-27(15,24)25/h4-5,10,14,20H,3,6-9H2,1-2H3
InChIKeyQJHPPCCBOOXGMW-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.94
Rot. Bonds6

About 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one

2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (PubChem CID 54231079) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
PubChem CID54231079
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OCCF)CCS3(=O)=O)c1=O
InChIInChI=1S/C18H21FN2O5S/c1-3-21-18(23)13(10-20-21)17(22)12-4-5-15-16(11(12)2)14(26-8-7-19)6-9-27(15,24)25/h4-5,10,14,20H,3,6-9H2,1-2H3
InChIKeyQJHPPCCBOOXGMW-UHFFFAOYSA-N
XLogP1.94
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (CID 54231079) is 2-ethyl-4-[4-(2-fluoroethoxy)-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-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc3c(c2C)C(OCCF)CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The InChIKey is QJHPPCCBOOXGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-3-21-18(23)13(10-20-21)17(22)12-4-5-15-16(11(12)2)14(26-8-7-19)6-9-27(15,24)25/h4-5,10,14,20H,3,6-9H2,1-2H3.
What are the key properties of 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one has a molecular weight of 396.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(2-fluoroethoxy)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 54231079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).