ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate

C20H22ClN3O6S2 — CID 16521808

IUPACethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S2/c1-4-24(5-2)32(27,28)12-7-8-16(21)13(9-12)19(25)30-11-15-14(10-22)18(23)31-17(15)20(26)29-6-3/h7-9H,4-6,11,23H2,1-3H3
InChIKeyXFJWEIZKMMDTTG-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.42
Rot. Bonds9

About ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate (PubChem CID 16521808) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate
PubChem CID16521808
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Nameethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S2/c1-4-24(5-2)32(27,28)12-7-8-16(21)13(9-12)19(25)30-11-15-14(10-22)18(23)31-17(15)20(26)29-6-3/h7-9H,4-6,11,23H2,1-3H3
InChIKeyXFJWEIZKMMDTTG-UHFFFAOYSA-N
XLogP3.42
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 4835041
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515050

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate (CID 16521808) is ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl.
What is the InChIKey of ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is XFJWEIZKMMDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-4-24(5-2)32(27,28)12-7-8-16(21)13(9-12)19(25)30-11-15-14(10-22)18(23)31-17(15)20(26)29-6-3/h7-9H,4-6,11,23H2,1-3H3.
What are the key properties of ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 16521808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).