[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate

C18H21FN2O7S2 — CID 23363316

IUPAC[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate
SMILESCCn1ncc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C18H21FN2O7S2/c1-5-21-18(28-29(4,23)24)12(9-20-21)16(22)11-8-13(19)17-15(10(11)2)14(27-3)6-7-30(17,25)26/h8-9,14H,5-7H2,1-4H3
InChIKeyJIYZGBLPFBHFQZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.78
Rot. Bonds6

About [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate

[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate (PubChem CID 23363316) has the molecular formula C18H21FN2O7S2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate
PubChem CID23363316
Molecular FormulaC18H21FN2O7S2
Molecular Weight460.51 g/mol
Exact Mass460.08
IUPAC Name[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate
SMILESCCn1ncc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C18H21FN2O7S2/c1-5-21-18(28-29(4,23)24)12(9-20-21)16(22)11-8-13(19)17-15(10(11)2)14(27-3)6-7-30(17,25)26/h8-9,14H,5-7H2,1-4H3
InChIKeyJIYZGBLPFBHFQZ-UHFFFAOYSA-N
XLogP1.78
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate?
The IUPAC name of [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate (CID 23363316) is [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate.
What is the SMILES notation for [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate?
The canonical SMILES for [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate is CCn1ncc(C(=O)c2cc(F)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(C)(=O)=O.
What is the InChIKey of [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate?
The InChIKey is JIYZGBLPFBHFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O7S2/c1-5-21-18(28-29(4,23)24)12(9-20-21)16(22)11-8-13(19)17-15(10(11)2)14(27-3)6-7-30(17,25)26/h8-9,14H,5-7H2,1-4H3.
What are the key properties of [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate?
[1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate has a molecular weight of 460.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(8-fluoro-4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] methanesulfonate is sourced from PubChem (CID 23363316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).