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

C19H23FN2O5S — CID 54179478

IUPAC2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(C)c3c(c2C)C(OCCF)CCS3(=O)=O)c1=O
InChIInChI=1S/C19H23FN2O5S/c1-4-22-19(24)14(10-21-22)17(23)13-9-11(2)18-16(12(13)3)15(27-7-6-20)5-8-28(18,25)26/h9-10,15,21H,4-8H2,1-3H3
InChIKeyPAUFBHNFOPTXCU-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.25
Rot. Bonds6

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

2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (PubChem CID 54179478) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
PubChem CID54179478
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(C)c3c(c2C)C(OCCF)CCS3(=O)=O)c1=O
InChIInChI=1S/C19H23FN2O5S/c1-4-22-19(24)14(10-21-22)17(23)13-9-11(2)18-16(12(13)3)15(27-7-6-20)5-8-28(18,25)26/h9-10,15,21H,4-8H2,1-3H3
InChIKeyPAUFBHNFOPTXCU-UHFFFAOYSA-N
XLogP2.25
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.25
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)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one (CID 54179478) is 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-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)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2cc(C)c3c(c2C)C(OCCF)CCS3(=O)=O)c1=O.
What is the InChIKey of 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
The InChIKey is PAUFBHNFOPTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-4-22-19(24)14(10-21-22)17(23)13-9-11(2)18-16(12(13)3)15(27-7-6-20)5-8-28(18,25)26/h9-10,15,21H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one?
2-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one has a molecular weight of 410.47 g/mol, XLogP of 2.25, 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)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]-1H-pyrazol-3-one is sourced from PubChem (CID 54179478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).