(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone

C15H13Br2NOS — CID 42932859

IUPAC(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCCC1c1ccccc1
InChIInChI=1S/C15H13Br2NOS/c16-11-9-13(20-14(11)17)15(19)18-8-4-7-12(18)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2
InChIKeyHKSBJGUZUIKZOH-UHFFFAOYSA-N
MW415.15 g/mol
LogP5.25
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone

(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone (PubChem CID 42932859) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
PubChem CID42932859
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCCC1c1ccccc1
InChIInChI=1S/C15H13Br2NOS/c16-11-9-13(20-14(11)17)15(19)18-8-4-7-12(18)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2
InChIKeyHKSBJGUZUIKZOH-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

(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 80534413
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 78986133
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
(5-iodothiophen-3-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 78949928
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
4-(2-phenylpyrrolidine-1-carbonyl)thiophene-2-sulfonamide
CID 51325402
(3-bromo-1-methylindol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 55790958
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163308963

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone (CID 42932859) is (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCCC1c1ccccc1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone?
The InChIKey is HKSBJGUZUIKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c16-11-9-13(20-14(11)17)15(19)18-8-4-7-12(18)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone?
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-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 (4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 42932859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).