(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C17H17Br2NO2S — CID 55897514

IUPAC(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C17H17Br2NO2S/c1-22-13-6-2-4-11(9-13)8-12-5-3-7-20(12)17(21)15-10-14(18)16(19)23-15/h2,4,6,9-10,12H,3,5,7-8H2,1H3
InChIKeyIVQMKALJLBOPCA-UHFFFAOYSA-N
MW459.20 g/mol
LogP5.13
Rot. Bonds4

About (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 55897514) has the molecular formula C17H17Br2NO2S and a molecular weight of 459.20 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID55897514
Molecular FormulaC17H17Br2NO2S
Molecular Weight459.20 g/mol
Exact Mass456.93
IUPAC Name(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(CC2CCCN2C(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C17H17Br2NO2S/c1-22-13-6-2-4-11(9-13)8-12-5-3-7-20(12)17(21)15-10-14(18)16(19)23-15/h2,4,6,9-10,12H,3,5,7-8H2,1H3
InChIKeyIVQMKALJLBOPCA-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.20
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584
N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 55956927
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 97000744
(2-chloroquinolin-6-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55957054
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55956800
4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 55898300
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 80537519

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 55897514) is (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1cccc(CC2CCCN2C(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is IVQMKALJLBOPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO2S/c1-22-13-6-2-4-11(9-13)8-12-5-3-7-20(12)17(21)15-10-14(18)16(19)23-15/h2,4,6,9-10,12H,3,5,7-8H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 459.20 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55897514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).