2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid

C20H18BrNO3S — CID 167752546

IUPAC2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Oc2ccccc2)c1)NCc1sccc1Br
InChIInChI=1S/C20H18BrNO3S/c21-17-9-10-26-19(17)13-22-18(20(23)24)12-14-5-4-8-16(11-14)25-15-6-2-1-3-7-15/h1-11,18,22H,12-13H2,(H,23,24)
InChIKeyPDKFIWHULVZBPK-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.09
Rot. Bonds8

About 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid

2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 167752546) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID167752546
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Name2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Oc2ccccc2)c1)NCc1sccc1Br
InChIInChI=1S/C20H18BrNO3S/c21-17-9-10-26-19(17)13-22-18(20(23)24)12-14-5-4-8-16(11-14)25-15-6-2-1-3-7-15/h1-11,18,22H,12-13H2,(H,23,24)
InChIKeyPDKFIWHULVZBPK-UHFFFAOYSA-N
XLogP5.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate
CID 67695605
2-[[5-(4-Phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid
CID 143828728
2-[(4-Methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 169723316
1-[(3-Phenoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3369030
1-[(5-Bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442372
1-[(3-Phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3442374
1-[(4-Methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442375
1-[(3-Phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3463059
1-[(4-Methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3613110
1-[(5-Bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3619762
1-[(5-Bromothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3651697
1-[(5-Bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949782

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid (CID 167752546) is 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid is O=C(O)C(Cc1cccc(Oc2ccccc2)c1)NCc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is PDKFIWHULVZBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c21-17-9-10-26-19(17)13-22-18(20(23)24)12-14-5-4-8-16(11-14)25-15-6-2-1-3-7-15/h1-11,18,22H,12-13H2,(H,23,24).
What are the key properties of 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid?
2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 432.34 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 167752546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).