ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate

C22H22N2O5S2 — CID 55637978

IUPACethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNS(=O)(=O)/C=C/c3ccccc3)ccc2s1
InChIInChI=1S/C22H22N2O5S2/c1-2-29-22(26)20-15-17-14-18(8-9-19(17)30-20)24-21(25)10-12-23-31(27,28)13-11-16-6-4-3-5-7-16/h3-9,11,13-15,23H,2,10,12H2,1H3,(H,24,25)/b13-11+
InChIKeyDZIALZJQKVSWMA-ACCUITESSA-N
MW458.56 g/mol
LogP4.00
Rot. Bonds9

About ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 55637978) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID55637978
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Nameethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNS(=O)(=O)/C=C/c3ccccc3)ccc2s1
InChIInChI=1S/C22H22N2O5S2/c1-2-29-22(26)20-15-17-14-18(8-9-19(17)30-20)24-21(25)10-12-23-31(27,28)13-11-16-6-4-3-5-7-16/h3-9,11,13-15,23H,2,10,12H2,1H3,(H,24,25)/b13-11+
InChIKeyDZIALZJQKVSWMA-ACCUITESSA-N
XLogP4.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate (CID 55637978) is ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CCNS(=O)(=O)/C=C/c3ccccc3)ccc2s1.
What is the InChIKey of ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is DZIALZJQKVSWMA-ACCUITESSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-2-29-22(26)20-15-17-14-18(8-9-19(17)30-20)24-21(25)10-12-23-31(27,28)13-11-16-6-4-3-5-7-16/h3-9,11,13-15,23H,2,10,12H2,1H3,(H,24,25)/b13-11+.
What are the key properties of ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55637978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).