dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate

C21H24N2O9S2 — CID 4830940

IUPACdimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C21H24N2O9S2/c1-12-17(19(26)30-3)21(33-18(12)20(27)31-4)34(28,29)22-10-16(25)32-11-15(24)23-13(2)14-8-6-5-7-9-14/h5-9,13,22H,10-11H2,1-4H3,(H,23,24)
InChIKeyAWPKFKUOSFRPRX-UHFFFAOYSA-N
MW512.56 g/mol
LogP1.33
Rot. Bonds10

About dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate (PubChem CID 4830940) has the molecular formula C21H24N2O9S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate
PubChem CID4830940
Molecular FormulaC21H24N2O9S2
Molecular Weight512.56 g/mol
Exact Mass512.09
IUPAC Namedimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C21H24N2O9S2/c1-12-17(19(26)30-3)21(33-18(12)20(27)31-4)34(28,29)22-10-16(25)32-11-15(24)23-13(2)14-8-6-5-7-9-14/h5-9,13,22H,10-11H2,1-4H3,(H,23,24)
InChIKeyAWPKFKUOSFRPRX-UHFFFAOYSA-N
XLogP1.33
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
CID 2398131
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-benzamidoacetate
CID 2367537
2-[(4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 40720374
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528054
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737234
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884502
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
dimethyl 5-[(2-methoxyphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008693
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate (CID 4830940) is dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccccc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The InChIKey is AWPKFKUOSFRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9S2/c1-12-17(19(26)30-3)21(33-18(12)20(27)31-4)34(28,29)22-10-16(25)32-11-15(24)23-13(2)14-8-6-5-7-9-14/h5-9,13,22H,10-11H2,1-4H3,(H,23,24).
What are the key properties of dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate has a molecular weight of 512.56 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4830940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).