[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone

C28H27NO4S — CID 70681450

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone
SMILESC[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m0/s1
InChIKeyNITXIOJXVVTKIJ-SFHVURJKSA-N
MW473.59 g/mol
LogP5.93
Rot. Bonds7

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone (PubChem CID 70681450) 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-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone
PubChem CID70681450
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone
SMILESC[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m0/s1
InChIKeyNITXIOJXVVTKIJ-SFHVURJKSA-N
XLogP5.93
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.93
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-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone (CID 70681450) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone is C[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone?
The InChIKey is NITXIOJXVVTKIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m0/s1.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone has a molecular weight of 473.59 g/mol, XLogP of 5.93, 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-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]methanone is sourced from PubChem (CID 70681450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).