[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate

C22H29N3O7S2 — CID 54376104

IUPAC[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(C(=O)C2CC(=NOC)c3c(C)ccc(C)c3S2(=O)=O)cnn1CC
InChIInChI=1S/C22H29N3O7S2/c1-6-8-11-33(27,28)32-22-16(13-23-25(22)7-2)20(26)18-12-17(24-31-5)19-14(3)9-10-15(4)21(19)34(18,29)30/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyUWOVYLKPEDBELH-UHFFFAOYSA-N
MW511.62 g/mol
LogP2.81
Rot. Bonds9

About [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate

[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate (PubChem CID 54376104) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate
PubChem CID54376104
Molecular FormulaC22H29N3O7S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC Name[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(C(=O)C2CC(=NOC)c3c(C)ccc(C)c3S2(=O)=O)cnn1CC
InChIInChI=1S/C22H29N3O7S2/c1-6-8-11-33(27,28)32-22-16(13-23-25(22)7-2)20(26)18-12-17(24-31-5)19-14(3)9-10-15(4)21(19)34(18,29)30/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyUWOVYLKPEDBELH-UHFFFAOYSA-N
XLogP2.81
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate (CID 54376104) is [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1c(C(=O)C2CC(=NOC)c3c(C)ccc(C)c3S2(=O)=O)cnn1CC.
What is the InChIKey of [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate?
The InChIKey is UWOVYLKPEDBELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-6-8-11-33(27,28)32-22-16(13-23-25(22)7-2)20(26)18-12-17(24-31-5)19-14(3)9-10-15(4)21(19)34(18,29)30/h9-10,13,18H,6-8,11-12H2,1-5H3.
What are the key properties of [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate?
[1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate has a molecular weight of 511.62 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carbonyl)pyrazol-5-yl] butane-1-sulfonate is sourced from PubChem (CID 54376104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).