5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one

C12H17BrN2OS — CID 167974702

IUPAC5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC(CC1CCC(=O)N1)NCc1sccc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8(6-9-2-3-12(16)15-9)14-7-11-10(13)4-5-17-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyZWQVSJAJWFZSGD-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.66
Rot. Bonds5

About 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one

5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 167974702) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
PubChem CID167974702
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC(CC1CCC(=O)N1)NCc1sccc1Br
InChIInChI=1S/C12H17BrN2OS/c1-8(6-9-2-3-12(16)15-9)14-7-11-10(13)4-5-17-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyZWQVSJAJWFZSGD-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one (CID 167974702) is 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one is CC(CC1CCC(=O)N1)NCc1sccc1Br.
What is the InChIKey of 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is ZWQVSJAJWFZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8(6-9-2-3-12(16)15-9)14-7-11-10(13)4-5-17-11/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one?
5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 317.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 167974702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).