[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate

C24H28FN3O6S — CID 54209942

IUPAC[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate
SMILESCON=C1CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)nn(C)c3OC(=O)C3CCCCC3)c(C)c21
InChIInChI=1S/C24H28FN3O6S/c1-13-16(12-17(25)22-19(13)18(27-33-4)10-11-35(22,31)32)21(29)20-14(2)26-28(3)23(20)34-24(30)15-8-6-5-7-9-15/h12,15H,5-11H2,1-4H3
InChIKeyPVGCKLDTACMOFQ-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.42
Rot. Bonds5

About [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate

[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate (PubChem CID 54209942) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate
PubChem CID54209942
Molecular FormulaC24H28FN3O6S
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Name[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate
SMILESCON=C1CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)nn(C)c3OC(=O)C3CCCCC3)c(C)c21
InChIInChI=1S/C24H28FN3O6S/c1-13-16(12-17(25)22-19(13)18(27-33-4)10-11-35(22,31)32)21(29)20-14(2)26-28(3)23(20)34-24(30)15-8-6-5-7-9-15/h12,15H,5-11H2,1-4H3
InChIKeyPVGCKLDTACMOFQ-UHFFFAOYSA-N
XLogP3.42
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate?
The IUPAC name of [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate (CID 54209942) is [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate is CON=C1CCS(=O)(=O)c2c(F)cc(C(=O)c3c(C)nn(C)c3OC(=O)C3CCCCC3)c(C)c21.
What is the InChIKey of [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate?
The InChIKey is PVGCKLDTACMOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-13-16(12-17(25)22-19(13)18(27-33-4)10-11-35(22,31)32)21(29)20-14(2)26-28(3)23(20)34-24(30)15-8-6-5-7-9-15/h12,15H,5-11H2,1-4H3.
What are the key properties of [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate?
[4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate has a molecular weight of 505.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 54209942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).