3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid

C11H13BrN2O3S — CID 116982042

IUPAC3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCN1C(=O)N(CCC(=O)O)CC1c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2O3S/c1-13-8(9-4-7(12)6-18-9)5-14(11(13)17)3-2-10(15)16/h4,6,8H,2-3,5H2,1H3,(H,15,16)
InChIKeyASEGQKSSAGEDOE-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.39
Rot. Bonds4

About 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid

3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 116982042) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid
PubChem CID116982042
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCN1C(=O)N(CCC(=O)O)CC1c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2O3S/c1-13-8(9-4-7(12)6-18-9)5-14(11(13)17)3-2-10(15)16/h4,6,8H,2-3,5H2,1H3,(H,15,16)
InChIKeyASEGQKSSAGEDOE-UHFFFAOYSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromothiophen-2-yl)-3-methyl-1-(2-oxopropyl)imidazolidin-2-one
CID 116982680
1-(3-aminopropyl)-4-(4-bromothiophen-2-yl)-3-methylimidazolidin-2-one
CID 116981451
3-[3-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116982044
4-(5-bromothiophen-2-yl)-3-methyl-1-(3-oxobutyl)imidazolidin-2-one
CID 116982714
2-[4-(5-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]acetic acid
CID 116982015
2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]acetic acid
CID 116979483
3-(4-ethyl-3-methyl-2-oxoimidazolidin-1-yl)propanoic acid
CID 116982028
3-[3-methyl-4-(2-methylpropyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116982030
4-(5-bromothiophen-2-yl)-3-methyl-1-(2-sulfanylethyl)imidazolidin-2-one
CID 116982246
1-(2-aminoethyl)-4-(5-bromothiophen-2-yl)-3-methylimidazolidin-2-one
CID 116981193
3-[4-(4-bromothiophen-2-yl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 107355185
1-(2-amino-2-methylpropyl)-4-(4-bromophenyl)-3-methylimidazolidin-2-one
CID 116981404

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid (CID 116982042) is 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid is CN1C(=O)N(CCC(=O)O)CC1c1cc(Br)cs1.
What is the InChIKey of 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid?
The InChIKey is ASEGQKSSAGEDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-13-8(9-4-7(12)6-18-9)5-14(11(13)17)3-2-10(15)16/h4,6,8H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid?
3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 333.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromothiophen-2-yl)-3-methyl-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 116982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).