(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone

C16H15Br2NOS — CID 80534413

IUPAC(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H15Br2NOS/c1-10-5-2-3-6-11(10)13-7-4-8-19(13)16(20)14-9-12(17)15(18)21-14/h2-3,5-6,9,13H,4,7-8H2,1H3
InChIKeyPHHXQJAOTSDDPI-UHFFFAOYSA-N
MW429.18 g/mol
LogP5.56
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 80534413) has the molecular formula C16H15Br2NOS and a molecular weight of 429.18 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID80534413
Molecular FormulaC16H15Br2NOS
Molecular Weight429.18 g/mol
Exact Mass426.92
IUPAC Name(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H15Br2NOS/c1-10-5-2-3-6-11(10)13-7-4-8-19(13)16(20)14-9-12(17)15(18)21-14/h2-3,5-6,9,13H,4,7-8H2,1H3
InChIKeyPHHXQJAOTSDDPI-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 25058141
(2,4-dihydroxyphenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 15942101
(5-bromo-3-pyridinyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 61062384
[2-(2-methylphenyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 55142862
(2,6-dimethoxyphenyl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053428
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
(3-aminophenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119721832
N-[3-acetamido-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 47067221
(1-methylindol-6-yl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 97187488
[2-(2-methylphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 60947724
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 80534413) is (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccccc1C1CCCN1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is PHHXQJAOTSDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NOS/c1-10-5-2-3-6-11(10)13-7-4-8-19(13)16(20)14-9-12(17)15(18)21-14/h2-3,5-6,9,13H,4,7-8H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 429.18 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 80534413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).