[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone

C26H24N2O3S — CID 10623166

IUPAC[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIInChI=1S/C26H24N2O3S/c29-20-10-7-18(8-11-20)26-24(21-5-1-2-6-22(21)32-26)25(30)19-9-12-23(27-17-19)31-16-15-28-13-3-4-14-28/h1-2,5-12,17,29H,3-4,13-16H2
InChIKeyLGLDQNUNGCTGSV-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.37
Rot. Bonds7

About [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone

[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (PubChem CID 10623166) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
PubChem CID10623166
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIInChI=1S/C26H24N2O3S/c29-20-10-7-18(8-11-20)26-24(21-5-1-2-6-22(21)32-26)25(30)19-9-12-23(27-17-19)31-16-15-28-13-3-4-14-28/h1-2,5-12,17,29H,3-4,13-16H2
InChIKeyLGLDQNUNGCTGSV-UHFFFAOYSA-N
XLogP5.37
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The IUPAC name of [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (CID 10623166) is [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(O)cc2)sc2ccccc12.
What is the InChIKey of [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The InChIKey is LGLDQNUNGCTGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-20-10-7-18(8-11-20)26-24(21-5-1-2-6-22(21)32-26)25(30)19-9-12-23(27-17-19)31-16-15-28-13-3-4-14-28/h1-2,5-12,17,29H,3-4,13-16H2.
What are the key properties of [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone has a molecular weight of 444.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 10623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).