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

C16H16F2N2O5S — CID 15278542

IUPAC4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2F)C(OC)CCS3(=O)=O)c1=O
InChIInChI=1S/C16H16F2N2O5S/c1-3-20-16(22)9(7-19-20)14(21)8-6-10(17)15-12(13(8)18)11(25-2)4-5-26(15,23)24/h6-7,11,19H,3-5H2,1-2H3
InChIKeyKURBGJKMYHYXAR-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.57
Rot. Bonds4

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

4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15278542) has the molecular formula C16H16F2N2O5S and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15278542
Molecular FormulaC16H16F2N2O5S
Molecular Weight386.38 g/mol
Exact Mass386.07
IUPAC Name4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2cc(F)c3c(c2F)C(OC)CCS3(=O)=O)c1=O
InChIInChI=1S/C16H16F2N2O5S/c1-3-20-16(22)9(7-19-20)14(21)8-6-10(17)15-12(13(8)18)11(25-2)4-5-26(15,23)24/h6-7,11,19H,3-5H2,1-2H3
InChIKeyKURBGJKMYHYXAR-UHFFFAOYSA-N
XLogP1.57
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one (CID 15278542) is 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2cc(F)c3c(c2F)C(OC)CCS3(=O)=O)c1=O.
What is the InChIKey of 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is KURBGJKMYHYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5S/c1-3-20-16(22)9(7-19-20)14(21)8-6-10(17)15-12(13(8)18)11(25-2)4-5-26(15,23)24/h6-7,11,19H,3-5H2,1-2H3.
What are the key properties of 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one?
4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 386.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,8-difluoro-4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15278542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).