2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid

C23H23NO2S — CID 10199615

IUPAC2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCc1ccccc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C23H23NO2S/c1-17-5-3-4-6-21(17)22(11-13-24(2)15-23(25)26)19-9-7-18(8-10-19)20-12-14-27-16-20/h3-12,14,16H,13,15H2,1-2H3,(H,25,26)/b22-11-
InChIKeyHWZCEKFYJQGDBJ-JJFYIABZSA-N
MW377.51 g/mol
LogP5.17
Rot. Bonds7

About 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid

2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (PubChem CID 10199615) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
PubChem CID10199615
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCc1ccccc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C23H23NO2S/c1-17-5-3-4-6-21(17)22(11-13-24(2)15-23(25)26)19-9-7-18(8-10-19)20-12-14-27-16-20/h3-12,14,16H,13,15H2,1-2H3,(H,25,26)/b22-11-
InChIKeyHWZCEKFYJQGDBJ-JJFYIABZSA-N
XLogP5.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (CID 10199615) is 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is Cc1ccccc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The InChIKey is HWZCEKFYJQGDBJ-JJFYIABZSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-17-5-3-4-6-21(17)22(11-13-24(2)15-23(25)26)19-9-7-18(8-10-19)20-12-14-27-16-20/h3-12,14,16H,13,15H2,1-2H3,(H,25,26)/b22-11-.
What are the key properties of 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid has a molecular weight of 377.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-3-(2-methylphenyl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 10199615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).