3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C21H21N5O5S2 — CID 54783109

IUPAC3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1
InChIInChI=1S/C21H21N5O5S2/c1-3-31-16-6-4-5-14(13-16)19(27)25-21(32)24-15-7-9-17(10-8-15)33(28,29)26-18-20(30-2)23-12-11-22-18/h4-13H,3H2,1-2H3,(H,22,26)(H2,24,25,27,32)
InChIKeyVKIPURDZENLISK-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.81
Rot. Bonds8

About 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 54783109) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID54783109
Molecular FormulaC21H21N5O5S2
Molecular Weight487.56 g/mol
Exact Mass487.10
IUPAC Name3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1
InChIInChI=1S/C21H21N5O5S2/c1-3-31-16-6-4-5-14(13-16)19(27)25-21(32)24-15-7-9-17(10-8-15)33(28,29)26-18-20(30-2)23-12-11-22-18/h4-13H,3H2,1-2H3,(H,22,26)(H2,24,25,27,32)
InChIKeyVKIPURDZENLISK-UHFFFAOYSA-N
XLogP2.81
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-propoxybenzamide
CID 54782935
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
CID 54783138
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-methoxybenzamide
CID 17146887
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 54783109) is 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is VKIPURDZENLISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-3-31-16-6-4-5-14(13-16)19(27)25-21(32)24-15-7-9-17(10-8-15)33(28,29)26-18-20(30-2)23-12-11-22-18/h4-13H,3H2,1-2H3,(H,22,26)(H2,24,25,27,32).
What are the key properties of 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 487.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54783109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).