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

C21H21NO2S2 — CID 10271319

IUPAC2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCc1cscc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H21NO2S2/c1-15-12-26-14-20(15)19(7-9-22(2)11-21(23)24)17-5-3-16(4-6-17)18-8-10-25-13-18/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,24)/b19-7-
InChIKeyXTYZLUBCGOZYKK-GXHLCREISA-N
MW383.54 g/mol
LogP5.23
Rot. Bonds7

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

2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (PubChem CID 10271319) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
PubChem CID10271319
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCc1cscc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H21NO2S2/c1-15-12-26-14-20(15)19(7-9-22(2)11-21(23)24)17-5-3-16(4-6-17)18-8-10-25-13-18/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,24)/b19-7-
InChIKeyXTYZLUBCGOZYKK-GXHLCREISA-N
XLogP5.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (CID 10271319) is 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is Cc1cscc1/C(=C\CN(C)CC(=O)O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The InChIKey is XTYZLUBCGOZYKK-GXHLCREISA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-15-12-26-14-20(15)19(7-9-22(2)11-21(23)24)17-5-3-16(4-6-17)18-8-10-25-13-18/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,24)/b19-7-.
What are the key properties of 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid has a molecular weight of 383.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 10271319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).