(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C15H13Br2NOS — CID 107980311

IUPAC(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC1c1ccsc1
InChIInChI=1S/C15H13Br2NOS/c16-12-6-11(7-13(17)8-12)15(19)18-4-1-2-14(18)10-3-5-20-9-10/h3,5-9,14H,1-2,4H2
InChIKeyORXDMQLSWWLGBN-UHFFFAOYSA-N
MW415.15 g/mol
LogP5.25
Rot. Bonds2

About (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 107980311) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID107980311
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC1c1ccsc1
InChIInChI=1S/C15H13Br2NOS/c16-12-6-11(7-13(17)8-12)15(19)18-4-1-2-14(18)10-3-5-20-9-10/h3,5-9,14H,1-2,4H2
InChIKeyORXDMQLSWWLGBN-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.15
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
(5-bromofuran-2-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51947990
pyridin-3-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51729082
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
5-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701017
(3-bromo-2-fluorophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 106544997
2,3-dihydro-1-benzofuran-5-yl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948031
(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55776937

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 107980311) is (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCC1c1ccsc1.
What is the InChIKey of (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is ORXDMQLSWWLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c16-12-6-11(7-13(17)8-12)15(19)18-4-1-2-14(18)10-3-5-20-9-10/h3,5-9,14H,1-2,4H2.
What are the key properties of (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 415.15 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107980311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).