ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H30N2O7S2 — CID 25043879

IUPACethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)sc2c1CCCC2
InChIInChI=1S/C28H30N2O7S2/c1-4-36-28(33)25-21-7-5-6-8-23(21)38-26(25)29-24(31)16-37-27(32)22-15-20(14-11-18(22)3)39(34,35)30-19-12-9-17(2)10-13-19/h9-15,30H,4-8,16H2,1-3H3,(H,29,31)
InChIKeyXECWGWQSMIAPHC-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.02
Rot. Bonds9

About ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 25043879) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID25043879
Molecular FormulaC28H30N2O7S2
Molecular Weight570.69 g/mol
Exact Mass570.15
IUPAC Nameethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)sc2c1CCCC2
InChIInChI=1S/C28H30N2O7S2/c1-4-36-28(33)25-21-7-5-6-8-23(21)38-26(25)29-24(31)16-37-27(32)22-15-20(14-11-18(22)3)39(34,35)30-19-12-9-17(2)10-13-19/h9-15,30H,4-8,16H2,1-3H3,(H,29,31)
InChIKeyXECWGWQSMIAPHC-UHFFFAOYSA-N
XLogP5.02
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522016
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4543347
ethyl 2-[[2-(2-amino-5-hydroxybenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2439026
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680057
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 25043879) is ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XECWGWQSMIAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-4-36-28(33)25-21-7-5-6-8-23(21)38-26(25)29-24(31)16-37-27(32)22-15-20(14-11-18(22)3)39(34,35)30-19-12-9-17(2)10-13-19/h9-15,30H,4-8,16H2,1-3H3,(H,29,31).
What are the key properties of ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).