(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C15H13BrINOS — CID 103600262

IUPAC(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCC1c1cccs1
InChIInChI=1S/C15H13BrINOS/c16-10-5-6-12(17)11(9-10)15(19)18-7-1-3-13(18)14-4-2-8-20-14/h2,4-6,8-9,13H,1,3,7H2
InChIKeyMHSQYHPGCXVAEJ-UHFFFAOYSA-N
MW462.15 g/mol
LogP5.09
Rot. Bonds2

About (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 103600262) has the molecular formula C15H13BrINOS and a molecular weight of 462.15 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID103600262
Molecular FormulaC15H13BrINOS
Molecular Weight462.15 g/mol
Exact Mass460.89
IUPAC Name(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCC1c1cccs1
InChIInChI=1S/C15H13BrINOS/c16-10-5-6-12(17)11(9-10)15(19)18-7-1-3-13(18)14-4-2-8-20-14/h2,4-6,8-9,13H,1,3,7H2
InChIKeyMHSQYHPGCXVAEJ-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.15
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
(4-bromo-2-fluorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018663
(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30545695
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
(4-bromo-1-ethylpyrrol-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60955318
(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51548406
(3-phenyl-1,2-oxazol-5-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51612891
(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115821
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-2-iodophenyl)methanone
CID 113227342
(4-amino-1H-pyrrol-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115824

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 103600262) is (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is O=C(c1cc(Br)ccc1I)N1CCCC1c1cccs1.
What is the InChIKey of (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is MHSQYHPGCXVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrINOS/c16-10-5-6-12(17)11(9-10)15(19)18-7-1-3-13(18)14-4-2-8-20-14/h2,4-6,8-9,13H,1,3,7H2.
What are the key properties of (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
(5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 462.15 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).