[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate

C22H30N2O7S2 — CID 19693786

IUPAC[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC(C)C
InChIInChI=1S/C22H30N2O7S2/c1-7-24-22(31-33(28,29)12-13(2)3)17(11-23-24)20(25)16-10-14(4)21-19(15(16)5)18(30-6)8-9-32(21,26)27/h10-11,13,18H,7-9,12H2,1-6H3
InChIKeyIGIFOAJAOOOQSA-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.98
Rot. Bonds8

About [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate

[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate (PubChem CID 19693786) has the molecular formula C22H30N2O7S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate
PubChem CID19693786
Molecular FormulaC22H30N2O7S2
Molecular Weight498.62 g/mol
Exact Mass498.15
IUPAC Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC(C)C
InChIInChI=1S/C22H30N2O7S2/c1-7-24-22(31-33(28,29)12-13(2)3)17(11-23-24)20(25)16-10-14(4)21-19(15(16)5)18(30-6)8-9-32(21,26)27/h10-11,13,18H,7-9,12H2,1-6H3
InChIKeyIGIFOAJAOOOQSA-UHFFFAOYSA-N
XLogP2.98
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate (CID 19693786) is [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC(C)C.
What is the InChIKey of [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate?
The InChIKey is IGIFOAJAOOOQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S2/c1-7-24-22(31-33(28,29)12-13(2)3)17(11-23-24)20(25)16-10-14(4)21-19(15(16)5)18(30-6)8-9-32(21,26)27/h10-11,13,18H,7-9,12H2,1-6H3.
What are the key properties of [1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate?
[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate has a molecular weight of 498.62 g/mol, XLogP of 2.98, 8 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-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate is sourced from PubChem (CID 19693786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).