(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one

C25H21NO3S — CID 90372157

IUPAC(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H21NO3S/c1-16(27)3-4-17-5-9-19(10-6-17)26(2)24-22-14-13-21(29)15-23(22)30-25(24)18-7-11-20(28)12-8-18/h3-15,28-29H,1-2H3/b4-3+
InChIKeyCAWUFHCGOIVHDM-ONEGZZNKSA-N
MW415.51 g/mol
LogP6.35
Rot. Bonds5

About (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one

(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one (PubChem CID 90372157) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one
PubChem CID90372157
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H21NO3S/c1-16(27)3-4-17-5-9-19(10-6-17)26(2)24-22-14-13-21(29)15-23(22)30-25(24)18-7-11-20(28)12-8-18/h3-15,28-29H,1-2H3/b4-3+
InChIKeyCAWUFHCGOIVHDM-ONEGZZNKSA-N
XLogP6.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one (CID 90372157) is (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(N(C)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one?
The InChIKey is CAWUFHCGOIVHDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-16(27)3-4-17-5-9-19(10-6-17)26(2)24-22-14-13-21(29)15-23(22)30-25(24)18-7-11-20(28)12-8-18/h3-15,28-29H,1-2H3/b4-3+.
What are the key properties of (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one?
(E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one has a molecular weight of 415.51 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-methylamino]phenyl]but-3-en-2-one is sourced from PubChem (CID 90372157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).