3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol

C20H20N2OS — CID 95127637

IUPAC3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
SMILESOc1cccc(-c2cc([C@H]3CCN(Cc4ccsc4)C3)ccn2)c1
InChIInChI=1S/C20H20N2OS/c23-19-3-1-2-17(10-19)20-11-16(4-7-21-20)18-5-8-22(13-18)12-15-6-9-24-14-15/h1-4,6-7,9-11,14,18,23H,5,8,12-13H2/t18-/m0/s1
InChIKeyQKFWXWWISTWKHD-SFHVURJKSA-N
MW336.46 g/mol
LogP4.51
Rot. Bonds4

About 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol

3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol (PubChem CID 95127637) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
PubChem CID95127637
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
SMILESOc1cccc(-c2cc([C@H]3CCN(Cc4ccsc4)C3)ccn2)c1
InChIInChI=1S/C20H20N2OS/c23-19-3-1-2-17(10-19)20-11-16(4-7-21-20)18-5-8-22(13-18)12-15-6-9-24-14-15/h1-4,6-7,9-11,14,18,23H,5,8,12-13H2/t18-/m0/s1
InChIKeyQKFWXWWISTWKHD-SFHVURJKSA-N
XLogP4.51
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol?
The IUPAC name of 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol (CID 95127637) is 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol.
What is the SMILES notation for 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol?
The canonical SMILES for 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol is Oc1cccc(-c2cc([C@H]3CCN(Cc4ccsc4)C3)ccn2)c1.
What is the InChIKey of 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol?
The InChIKey is QKFWXWWISTWKHD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2OS/c23-19-3-1-2-17(10-19)20-11-16(4-7-21-20)18-5-8-22(13-18)12-15-6-9-24-14-15/h1-4,6-7,9-11,14,18,23H,5,8,12-13H2/t18-/m0/s1.
What are the key properties of 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol?
3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol has a molecular weight of 336.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 95127637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).