ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate

C26H23NO4S — CID 86730684

IUPACethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C26H23NO4S/c1-3-31-24(30)15-6-17-4-9-19(10-5-17)27(2)25-22-14-13-21(29)16-23(22)32-26(25)18-7-11-20(28)12-8-18/h4-16,28-29H,3H2,1-2H3/b15-6+
InChIKeyLZLLLLVYWPGDGO-GIDUJCDVSA-N
MW445.54 g/mol
LogP6.32
Rot. Bonds6

About ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate (PubChem CID 86730684) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate
PubChem CID86730684
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Nameethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C26H23NO4S/c1-3-31-24(30)15-6-17-4-9-19(10-5-17)27(2)25-22-14-13-21(29)16-23(22)32-26(25)18-7-11-20(28)12-8-18/h4-16,28-29H,3H2,1-2H3/b15-6+
InChIKeyLZLLLLVYWPGDGO-GIDUJCDVSA-N
XLogP6.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate (CID 86730684) is ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate?
The InChIKey is LZLLLLVYWPGDGO-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-3-31-24(30)15-6-17-4-9-19(10-5-17)27(2)25-22-14-13-21(29)16-23(22)32-26(25)18-7-11-20(28)12-8-18/h4-16,28-29H,3H2,1-2H3/b15-6+.
What are the key properties of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate has a molecular weight of 445.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 86730684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).