(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C17H18BrNO3S — CID 51550650

IUPAC(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCN2C(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C17H18BrNO3S/c1-21-11-5-6-12(14(10-11)22-2)13-4-3-9-19(13)17(20)15-7-8-16(18)23-15/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyCZAJMBKJGDUBNQ-CYBMUJFWSA-N
MW396.31 g/mol
LogP4.51
Rot. Bonds4

About (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 51550650) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID51550650
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCN2C(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C17H18BrNO3S/c1-21-11-5-6-12(14(10-11)22-2)13-4-3-9-19(13)17(20)15-7-8-16(18)23-15/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyCZAJMBKJGDUBNQ-CYBMUJFWSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9049227
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149806
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 43018862
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 51550650) is (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc([C@H]2CCCN2C(=O)c2ccc(Br)s2)c(OC)c1.
What is the InChIKey of (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is CZAJMBKJGDUBNQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-21-11-5-6-12(14(10-11)22-2)13-4-3-9-19(13)17(20)15-7-8-16(18)23-15/h5-8,10,13H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 396.31 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51550650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).