ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C22H20N2O7S2 — CID 2108163

IUPACethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyCXFWIFRNHXWXBN-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.03
Rot. Bonds8

About ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 2108163) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID2108163
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Nameethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyCXFWIFRNHXWXBN-UHFFFAOYSA-N
XLogP3.03
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
Ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2456723
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Ethyl 2-[(diphenylacetyl)amino]-5-methyl-3-thiophenecarboxylate
CID 1042282
Methyl 2-(benzoylamino)-5-benzyl-4-methyl-3-thiophenecarboxylate
CID 1050562
Methyl 2-[(4-methyl-3-{[(2-methylphenyl)amino]sulfonyl}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1253197
Ethyl 2-(acetylamino)-6-formyl-7-(phenylsulfanyl)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1375610
Ethyl 2-(p-tolylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
CID 1866916
methyl 2-(2-{[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]oxy}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2105155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 2108163) is ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is CXFWIFRNHXWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29).
What are the key properties of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2108163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).