2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide

C12H15BrN2O2S — CID 22387015

IUPAC2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CC(c2sccc2Br)CC1=O
InChIInChI=1S/C12H15BrN2O2S/c1-2-9(12(14)17)15-6-7(5-10(15)16)11-8(13)3-4-18-11/h3-4,7,9H,2,5-6H2,1H3,(H2,14,17)
InChIKeyAVWWPMBYUGRBMB-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.09
Rot. Bonds4

About 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide

2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide (PubChem CID 22387015) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide
PubChem CID22387015
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CC(c2sccc2Br)CC1=O
InChIInChI=1S/C12H15BrN2O2S/c1-2-9(12(14)17)15-6-7(5-10(15)16)11-8(13)3-4-18-11/h3-4,7,9H,2,5-6H2,1H3,(H2,14,17)
InChIKeyAVWWPMBYUGRBMB-UHFFFAOYSA-N
XLogP2.09
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide (CID 22387015) is 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide is CCC(C(N)=O)N1CC(c2sccc2Br)CC1=O.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide?
The InChIKey is AVWWPMBYUGRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-9(12(14)17)15-6-7(5-10(15)16)11-8(13)3-4-18-11/h3-4,7,9H,2,5-6H2,1H3,(H2,14,17).
What are the key properties of 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide?
2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide has a molecular weight of 331.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)-2-oxopyrrolidin-1-yl]butanamide is sourced from PubChem (CID 22387015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).