2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid

C16H16BrNO2S — CID 18758598

IUPAC2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C(/c1ccc(Br)cc1)c1ccsc1)CC(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-18(10-16(19)20)8-6-15(13-7-9-21-11-13)12-2-4-14(17)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,19,20)/b15-6-
InChIKeyGLMGKYSZOXAQHP-UUASQNMZSA-N
MW366.28 g/mol
LogP3.96
Rot. Bonds6

About 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid

2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid (PubChem CID 18758598) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid
PubChem CID18758598
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C(/c1ccc(Br)cc1)c1ccsc1)CC(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-18(10-16(19)20)8-6-15(13-7-9-21-11-13)12-2-4-14(17)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,19,20)/b15-6-
InChIKeyGLMGKYSZOXAQHP-UUASQNMZSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid (CID 18758598) is 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid is CN(C/C=C(/c1ccc(Br)cc1)c1ccsc1)CC(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid?
The InChIKey is GLMGKYSZOXAQHP-UUASQNMZSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-18(10-16(19)20)8-6-15(13-7-9-21-11-13)12-2-4-14(17)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,19,20)/b15-6-.
What are the key properties of 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid?
2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid has a molecular weight of 366.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-bromophenyl)-3-thiophen-3-ylprop-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 18758598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).