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

C17H18F2N2O3S — CID 15278548

IUPAC4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CCSc2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21
InChIInChI=1S/C17H18F2N2O3S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(24-4-2)5-6-25-16/h7-8,12,20H,3-6H2,1-2H3
InChIKeyWKGCKLLPJMNHLH-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.28
Rot. Bonds5

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

4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15278548) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15278548
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCOC1CCSc2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21
InChIInChI=1S/C17H18F2N2O3S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(24-4-2)5-6-25-16/h7-8,12,20H,3-6H2,1-2H3
InChIKeyWKGCKLLPJMNHLH-UHFFFAOYSA-N
XLogP3.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (CID 15278548) is 4-(4-ethoxy-5,8-difluoro-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-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is CCOC1CCSc2c(F)cc(C(=O)c3c[nH]n(CC)c3=O)c(F)c21.
What is the InChIKey of 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is WKGCKLLPJMNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-3-21-17(23)10(8-20-21)15(22)9-7-11(18)16-13(14(9)19)12(24-4-2)5-6-25-16/h7-8,12,20H,3-6H2,1-2H3.
What are the key properties of 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 368.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-5,8-difluoro-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15278548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).