[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone

C15H15BrN2O2S — CID 138988998

IUPAC[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(Oc3ccncc3Br)C2)c1
InChIInChI=1S/C15H15BrN2O2S/c1-10-6-14(21-9-10)15(19)18-5-3-11(8-18)20-13-2-4-17-7-12(13)16/h2,4,6-7,9,11H,3,5,8H2,1H3
InChIKeyIFTWXQNBPDFUNO-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.51
Rot. Bonds3

About [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone

[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone (PubChem CID 138988998) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
PubChem CID138988998
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCC(Oc3ccncc3Br)C2)c1
InChIInChI=1S/C15H15BrN2O2S/c1-10-6-14(21-9-10)15(19)18-5-3-11(8-18)20-13-2-4-17-7-12(13)16/h2,4,6-7,9,11H,3,5,8H2,1H3
InChIKeyIFTWXQNBPDFUNO-UHFFFAOYSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylthiophen-2-yl)-(3-pyrimidin-4-yloxypyrrolidin-1-yl)methanone
CID 122243361
[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 100632006
[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 100617746
(4-methylthiophen-2-yl)-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162010
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 119100261
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122268155
(4-methylthiophen-2-yl)-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 124950556
[(3R)-3-methylsulfonylpyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 97414872
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 122256393
(5aR,9aR)-8-(4-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 131687966
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 122243488

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone (CID 138988998) is [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CCC(Oc3ccncc3Br)C2)c1.
What is the InChIKey of [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone?
The InChIKey is IFTWXQNBPDFUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-10-6-14(21-9-10)15(19)18-5-3-11(8-18)20-13-2-4-17-7-12(13)16/h2,4,6-7,9,11H,3,5,8H2,1H3.
What are the key properties of [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone?
[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone has a molecular weight of 367.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 138988998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).