[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone

C28H28N2O3S — CID 15870432

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone
SMILESO=C(c1ccc(NCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H28N2O3S/c31-22-10-6-20(7-11-22)28-26(24-13-12-23(32)18-25(24)34-28)27(33)19-4-8-21(9-5-19)29-14-17-30-15-2-1-3-16-30/h4-13,18,29,31-32H,1-3,14-17H2
InChIKeyDIARJXFFVNLGOJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.11
Rot. Bonds7

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone (PubChem CID 15870432) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone
PubChem CID15870432
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone
SMILESO=C(c1ccc(NCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H28N2O3S/c31-22-10-6-20(7-11-22)28-26(24-13-12-23(32)18-25(24)34-28)27(33)19-4-8-21(9-5-19)29-14-17-30-15-2-1-3-16-30/h4-13,18,29,31-32H,1-3,14-17H2
InChIKeyDIARJXFFVNLGOJ-UHFFFAOYSA-N
XLogP6.11
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone (CID 15870432) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone is O=C(c1ccc(NCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone?
The InChIKey is DIARJXFFVNLGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c31-22-10-6-20(7-11-22)28-26(24-13-12-23(32)18-25(24)34-28)27(33)19-4-8-21(9-5-19)29-14-17-30-15-2-1-3-16-30/h4-13,18,29,31-32H,1-3,14-17H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone has a molecular weight of 472.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylamino)phenyl]methanone is sourced from PubChem (CID 15870432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).