(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone

C15H13Br2NOS — CID 78986133

IUPAC(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H13Br2NOS/c16-12-8-13(20-14(12)17)15(19)18-7-6-11(9-18)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2
InChIKeyHMYDXNZFDXTNJL-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.90
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone

(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 78986133) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID78986133
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H13Br2NOS/c16-12-8-13(20-14(12)17)15(19)18-7-6-11(9-18)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2
InChIKeyHMYDXNZFDXTNJL-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
(3-bromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 55211850
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693
(4,5-dibromothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900858
(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015250
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(2-bromo-5-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62070029
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(3-phenylpyrrolidin-1-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methanone
CID 138048274

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone (CID 78986133) is (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCC(c2ccccc2)C1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is HMYDXNZFDXTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c16-12-8-13(20-14(12)17)15(19)18-7-6-11(9-18)10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone?
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 415.15 g/mol, XLogP of 4.90, 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)-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 78986133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).