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

C29H30N2O3S — CID 15870431

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone
SMILESCN(CCN1CCCCC1)c1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30N2O3S/c1-30(17-18-31-15-3-2-4-16-31)22-9-5-20(6-10-22)28(34)27-25-14-13-24(33)19-26(25)35-29(27)21-7-11-23(32)12-8-21/h5-14,19,32-33H,2-4,15-18H2,1H3
InChIKeyQYZCWRURCWEHCE-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.13
Rot. Bonds7

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone (PubChem CID 15870431) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone
PubChem CID15870431
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone
SMILESCN(CCN1CCCCC1)c1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30N2O3S/c1-30(17-18-31-15-3-2-4-16-31)22-9-5-20(6-10-22)28(34)27-25-14-13-24(33)19-26(25)35-29(27)21-7-11-23(32)12-8-21/h5-14,19,32-33H,2-4,15-18H2,1H3
InChIKeyQYZCWRURCWEHCE-UHFFFAOYSA-N
XLogP6.13
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.13
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-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone (CID 15870431) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone is CN(CCN1CCCCC1)c1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone?
The InChIKey is QYZCWRURCWEHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-30(17-18-31-15-3-2-4-16-31)22-9-5-20(6-10-22)28(34)27-25-14-13-24(33)19-26(25)35-29(27)21-7-11-23(32)12-8-21/h5-14,19,32-33H,2-4,15-18H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone has a molecular weight of 486.64 g/mol, XLogP of 6.13, 7 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-[methyl(2-piperidin-1-ylethyl)amino]phenyl]methanone is sourced from PubChem (CID 15870431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).