ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate

C21H22N2O5S2 — CID 55627108

IUPACethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)c1
InChIInChI=1S/C21H22N2O5S2/c1-3-10-30(26,27)23-17-7-5-6-14(11-17)20(24)22-16-8-9-18-15(12-16)13-19(29-18)21(25)28-4-2/h5-9,11-13,23H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyGWTDGTPWDBBCPJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.48
Rot. Bonds8

About ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55627108) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55627108
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Nameethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)c1
InChIInChI=1S/C21H22N2O5S2/c1-3-10-30(26,27)23-17-7-5-6-14(11-17)20(24)22-16-8-9-18-15(12-16)13-19(29-18)21(25)28-4-2/h5-9,11-13,23H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyGWTDGTPWDBBCPJ-UHFFFAOYSA-N
XLogP4.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740830
N-(3-chloro-2-methylphenyl)-3-(propylsulfonylamino)benzamide
CID 36709710
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-(propylsulfonylamino)benzamide
CID 37155913
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(propylsulfonylamino)benzamide
CID 55954381
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 55627108) is ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate is CCCS(=O)(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)c1.
What is the InChIKey of ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GWTDGTPWDBBCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-3-10-30(26,27)23-17-7-5-6-14(11-17)20(24)22-16-8-9-18-15(12-16)13-19(29-18)21(25)28-4-2/h5-9,11-13,23H,3-4,10H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55627108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).