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

C29H29NO3S — CID 10027750

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone
SMILESO=C(c1ccc(CCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H29NO3S/c31-23-12-10-22(11-13-23)29-27(25-15-14-24(32)19-26(25)34-29)28(33)21-8-6-20(7-9-21)5-4-18-30-16-2-1-3-17-30/h6-15,19,31-32H,1-5,16-18H2
InChIKeyMECIWVKGDZBRFG-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.63
Rot. Bonds7

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone (PubChem CID 10027750) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone
PubChem CID10027750
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone
SMILESO=C(c1ccc(CCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H29NO3S/c31-23-12-10-22(11-13-23)29-27(25-15-14-24(32)19-26(25)34-29)28(33)21-8-6-20(7-9-21)5-4-18-30-16-2-1-3-17-30/h6-15,19,31-32H,1-5,16-18H2
InChIKeyMECIWVKGDZBRFG-UHFFFAOYSA-N
XLogP6.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone (CID 10027750) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone is O=C(c1ccc(CCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone?
The InChIKey is MECIWVKGDZBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c31-23-12-10-22(11-13-23)29-27(25-15-14-24(32)19-26(25)34-29)28(33)21-8-6-20(7-9-21)5-4-18-30-16-2-1-3-17-30/h6-15,19,31-32H,1-5,16-18H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone has a molecular weight of 471.62 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropyl)phenyl]methanone is sourced from PubChem (CID 10027750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).