1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C16H18BrNO2S2 — CID 4652876

IUPAC1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C16H18BrNO2S2/c1-2-10-5-6-12(21-10)15(13-7-8-14(17)22-13)18-9-3-4-11(18)16(19)20/h5-8,11,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyUIXNTKLREWUNGE-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.77
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4652876) has the molecular formula C16H18BrNO2S2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4652876
Molecular FormulaC16H18BrNO2S2
Molecular Weight400.36 g/mol
Exact Mass399.00
IUPAC Name1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C16H18BrNO2S2/c1-2-10-5-6-12(21-10)15(13-7-8-14(17)22-13)18-9-3-4-11(18)16(19)20/h5-8,11,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyUIXNTKLREWUNGE-UHFFFAOYSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4297332
1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954892
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[(5-ethylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3979426
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 4652876) is 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1ccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UIXNTKLREWUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S2/c1-2-10-5-6-12(21-10)15(13-7-8-14(17)22-13)18-9-3-4-11(18)16(19)20/h5-8,11,15H,2-4,9H2,1H3,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4652876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).