[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone

C18H23N3O2S — CID 164631124

IUPAC[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone
SMILESCOc1ncccc1[C@H]1CCN(C(=O)c2sccc2CN(C)C)C1
InChIInChI=1S/C18H23N3O2S/c1-20(2)11-14-7-10-24-16(14)18(22)21-9-6-13(12-21)15-5-4-8-19-17(15)23-3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyJXBMUIHTLKWOSK-ZDUSSCGKSA-N
MW345.47 g/mol
LogP2.84
Rot. Bonds5

About [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone

[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone (PubChem CID 164631124) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone
PubChem CID164631124
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone
SMILESCOc1ncccc1[C@H]1CCN(C(=O)c2sccc2CN(C)C)C1
InChIInChI=1S/C18H23N3O2S/c1-20(2)11-14-7-10-24-16(14)18(22)21-9-6-13(12-21)15-5-4-8-19-17(15)23-3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyJXBMUIHTLKWOSK-ZDUSSCGKSA-N
XLogP2.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone (CID 164631124) is [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone is COc1ncccc1[C@H]1CCN(C(=O)c2sccc2CN(C)C)C1.
What is the InChIKey of [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone?
The InChIKey is JXBMUIHTLKWOSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20(2)11-14-7-10-24-16(14)18(22)21-9-6-13(12-21)15-5-4-8-19-17(15)23-3/h4-5,7-8,10,13H,6,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone?
[3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]thiophen-2-yl]-[(3R)-3-(2-methoxy-3-pyridinyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).