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

C23H24N2O7S2 — CID 54563699

IUPAC[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O7S2/c1-4-25-23(32-34(29,30)16-8-6-5-7-9-16)18(14-24-25)22(26)17-10-11-20-21(15(17)2)19(31-3)12-13-33(20,27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeyZSIYAKXRLUZEQN-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.08
Rot. Bonds7

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

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate (PubChem CID 54563699) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
PubChem CID54563699
Molecular FormulaC23H24N2O7S2
Molecular Weight504.59 g/mol
Exact Mass504.10
IUPAC Name[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O7S2/c1-4-25-23(32-34(29,30)16-8-6-5-7-9-16)18(14-24-25)22(26)17-10-11-20-21(15(17)2)19(31-3)12-13-33(20,27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeyZSIYAKXRLUZEQN-UHFFFAOYSA-N
XLogP3.08
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.08
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-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate (CID 54563699) is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate is CCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate?
The InChIKey is ZSIYAKXRLUZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-4-25-23(32-34(29,30)16-8-6-5-7-9-16)18(14-24-25)22(26)17-10-11-20-21(15(17)2)19(31-3)12-13-33(20,27)28/h5-11,14,19H,4,12-13H2,1-3H3.
What are the key properties of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate?
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate has a molecular weight of 504.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate is sourced from PubChem (CID 54563699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).