ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

C21H20N2O5S2 — CID 55627058

IUPACethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-3-11-22-30(26,27)17-8-5-14(6-9-17)20(24)23-16-7-10-18-15(12-16)13-19(29-18)21(25)28-4-2/h3,5-10,12-13,22H,1,4,11H2,2H3,(H,23,24)
InChIKeyQRPIHPDRAVLNNW-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.79
Rot. Bonds8

About ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55627058) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55627058
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Nameethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-3-11-22-30(26,27)17-8-5-14(6-9-17)20(24)23-16-7-10-18-15(12-16)13-19(29-18)21(25)28-4-2/h3,5-10,12-13,22H,1,4,11H2,2H3,(H,23,24)
InChIKeyQRPIHPDRAVLNNW-UHFFFAOYSA-N
XLogP3.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
N-(4-methoxyphenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258037
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 37040634
N,N-dimethyl-4-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]benzamide
CID 34545917
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
N-(4-anilinophenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 18278951
N-(1,3-benzodioxol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258065
ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 109058528

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 55627058) is ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)cc1.
What is the InChIKey of ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is QRPIHPDRAVLNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-11-22-30(26,27)17-8-5-14(6-9-17)20(24)23-16-7-10-18-15(12-16)13-19(29-18)21(25)28-4-2/h3,5-10,12-13,22H,1,4,11H2,2H3,(H,23,24).
What are the key properties of ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).