diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

C18H19ClN2O8S2 — CID 16569614

IUPACdiethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O8S2/c1-3-27-17(23)13-10(14(30-15(13)20)18(24)28-4-2)8-29-16(22)9-5-6-11(19)12(7-9)31(21,25)26/h5-7H,3-4,8,20H2,1-2H3,(H2,21,25,26)
InChIKeyHFVCYCDTBMMLJT-UHFFFAOYSA-N
MW490.94 g/mol
LogP2.34
Rot. Bonds8

About diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 16569614) has the molecular formula C18H19ClN2O8S2 and a molecular weight of 490.94 g/mol. Its IUPAC name is diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID16569614
Molecular FormulaC18H19ClN2O8S2
Molecular Weight490.94 g/mol
Exact Mass490.03
IUPAC Namediethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O8S2/c1-3-27-17(23)13-10(14(30-15(13)20)18(24)28-4-2)8-29-16(22)9-5-6-11(19)12(7-9)31(21,25)26/h5-7H,3-4,8,20H2,1-2H3,(H2,21,25,26)
InChIKeyHFVCYCDTBMMLJT-UHFFFAOYSA-N
XLogP2.34
TPSA165.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 4-amino-2-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 55384817
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-sulfamoylbenzoate
CID 32709670
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 16569614) is diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is HFVCYCDTBMMLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O8S2/c1-3-27-17(23)13-10(14(30-15(13)20)18(24)28-4-2)8-29-16(22)9-5-6-11(19)12(7-9)31(21,25)26/h5-7H,3-4,8,20H2,1-2H3,(H2,21,25,26).
What are the key properties of diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 490.94 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16569614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).