2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C19H23N5O7S2 — CID 54783030

IUPAC2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccnc2OC)cc1
InChIInChI=1S/C19H23N5O7S2/c1-29-11-12-31-16(26)8-7-15(25)23-19(32)22-13-3-5-14(6-4-13)33(27,28)24-17-18(30-2)21-10-9-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,24)(H2,22,23,25,32)
InChIKeyZTPLFCAIZXXMSK-UHFFFAOYSA-N
MW497.56 g/mol
LogP1.07
Rot. Bonds11

About 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 54783030) has the molecular formula C19H23N5O7S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID54783030
Molecular FormulaC19H23N5O7S2
Molecular Weight497.56 g/mol
Exact Mass497.10
IUPAC Name2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccnc2OC)cc1
InChIInChI=1S/C19H23N5O7S2/c1-29-11-12-31-16(26)8-7-15(25)23-19(32)22-13-3-5-14(6-4-13)33(27,28)24-17-18(30-2)21-10-9-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,24)(H2,22,23,25,32)
InChIKeyZTPLFCAIZXXMSK-UHFFFAOYSA-N
XLogP1.07
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
CID 17338866
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
CID 54783138
2-methoxyethyl 4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate
CID 17338835
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783133
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3097477
2-cyano-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]acetamide
CID 168520143
1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 3424492
3-(2-chlorophenyl)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]propanamide
CID 54783023

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 54783030) is 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccnc2OC)cc1.
What is the InChIKey of 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is ZTPLFCAIZXXMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O7S2/c1-29-11-12-31-16(26)8-7-15(25)23-19(32)22-13-3-5-14(6-4-13)33(27,28)24-17-18(30-2)21-10-9-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,24)(H2,22,23,25,32).
What are the key properties of 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 497.56 g/mol, XLogP of 1.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 54783030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).