1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C17H20N2O2S — CID 97470211

IUPAC1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCO[C@@H]1CCN(C(=O)Cc2ccsc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C17H20N2O2S/c1-21-16-4-7-19(17(20)10-14-5-8-22-12-14)15(16)9-13-3-2-6-18-11-13/h2-3,5-6,8,11-12,15-16H,4,7,9-10H2,1H3/t15-,16+/m0/s1
InChIKeyJDGZAXHGLAQSNN-JKSUJKDBSA-N
MW316.43 g/mol
LogP2.54
Rot. Bonds5

About 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 97470211) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID97470211
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCO[C@@H]1CCN(C(=O)Cc2ccsc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C17H20N2O2S/c1-21-16-4-7-19(17(20)10-14-5-8-22-12-14)15(16)9-13-3-2-6-18-11-13/h2-3,5-6,8,11-12,15-16H,4,7,9-10H2,1H3/t15-,16+/m0/s1
InChIKeyJDGZAXHGLAQSNN-JKSUJKDBSA-N
XLogP2.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 97470211) is 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is CO[C@@H]1CCN(C(=O)Cc2ccsc2)[C@H]1Cc1cccnc1.
What is the InChIKey of 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is JDGZAXHGLAQSNN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-16-4-7-19(17(20)10-14-5-8-22-12-14)15(16)9-13-3-2-6-18-11-13/h2-3,5-6,8,11-12,15-16H,4,7,9-10H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97470211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).