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

C29H29NO5S — CID 10815356

IUPAC[6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1cc(O)ccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H29NO5S/c1-34-25-17-20(31)7-11-23(25)29-27(24-12-8-21(32)18-26(24)36-29)28(33)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,31-32H,2-4,13-16H2,1H3
InChIKeyXIIPLMMVMAKDTM-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.08
Rot. Bonds8

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

[6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10815356) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID10815356
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name[6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCOc1cc(O)ccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H29NO5S/c1-34-25-17-20(31)7-11-23(25)29-27(24-12-8-21(32)18-26(24)36-29)28(33)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,31-32H,2-4,13-16H2,1H3
InChIKeyXIIPLMMVMAKDTM-UHFFFAOYSA-N
XLogP6.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10815356) is [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is COc1cc(O)ccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is XIIPLMMVMAKDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-34-25-17-20(31)7-11-23(25)29-27(24-12-8-21(32)18-26(24)36-29)28(33)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,31-32H,2-4,13-16H2,1H3.
What are the key properties of [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 503.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10815356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).