1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone

C11H13Br2NOS — CID 61226398

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H13Br2NOS/c1-7-2-3-14(5-7)6-9(15)8-4-10(12)16-11(8)13/h4,7H,2-3,5-6H2,1H3
InChIKeyQTVVRXDSVYUZST-UHFFFAOYSA-N
MW367.11 g/mol
LogP3.80
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone (PubChem CID 61226398) has the molecular formula C11H13Br2NOS and a molecular weight of 367.11 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone
PubChem CID61226398
Molecular FormulaC11H13Br2NOS
Molecular Weight367.11 g/mol
Exact Mass364.91
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H13Br2NOS/c1-7-2-3-14(5-7)6-9(15)8-4-10(12)16-11(8)13/h4,7H,2-3,5-6H2,1H3
InChIKeyQTVVRXDSVYUZST-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone (CID 61226398) is 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone is CC1CCN(CC(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is QTVVRXDSVYUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NOS/c1-7-2-3-14(5-7)6-9(15)8-4-10(12)16-11(8)13/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 367.11 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 61226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).