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

C28H27NO4S — CID 19049982

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone
SMILESCC(Oc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCCC1
InChIInChI=1S/C28H27NO4S/c1-18(29-15-3-2-4-16-29)33-23-12-7-19(8-13-23)27(32)26-24-14-11-22(31)17-25(24)34-28(26)20-5-9-21(30)10-6-20/h5-14,17-18,30-31H,2-4,15-16H2,1H3
InChIKeyQNNKLCOOJNPTPT-UHFFFAOYSA-N
MW473.59 g/mol
LogP6.42
Rot. Bonds6

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 19049982) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID19049982
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone
SMILESCC(Oc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCCC1
InChIInChI=1S/C28H27NO4S/c1-18(29-15-3-2-4-16-29)33-23-12-7-19(8-13-23)27(32)26-24-14-11-22(31)17-25(24)34-28(26)20-5-9-21(30)10-6-20/h5-14,17-18,30-31H,2-4,15-16H2,1H3
InChIKeyQNNKLCOOJNPTPT-UHFFFAOYSA-N
XLogP6.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
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-(1-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone (CID 19049982) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone is CC(Oc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCCC1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is QNNKLCOOJNPTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-18(29-15-3-2-4-16-29)33-23-12-7-19(8-13-23)27(32)26-24-14-11-22(31)17-25(24)34-28(26)20-5-9-21(30)10-6-20/h5-14,17-18,30-31H,2-4,15-16H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 473.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 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-(1-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 19049982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).