[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate

C20H23NO6S2 — CID 2271797

IUPAC[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23NO6S2/c1-3-26-19-14-15(20(28)21-10-12-25-13-11-21)4-9-18(19)27-29(22,23)17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyDMHBDVYYGXBBEL-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.87
Rot. Bonds7

About [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate (PubChem CID 2271797) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
PubChem CID2271797
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23NO6S2/c1-3-26-19-14-15(20(28)21-10-12-25-13-11-21)4-9-18(19)27-29(22,23)17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyDMHBDVYYGXBBEL-UHFFFAOYSA-N
XLogP2.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate (CID 2271797) is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate is CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The InChIKey is DMHBDVYYGXBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-3-26-19-14-15(20(28)21-10-12-25-13-11-21)4-9-18(19)27-29(22,23)17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate has a molecular weight of 437.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 2271797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).