2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid

C16H15NO3S — CID 43242110

IUPAC2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CC(=O)O)cc2)s1
InChIInChI=1S/C16H15NO3S/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyCLBBMHYALWAJJK-CMDGGOBGSA-N
MW301.37 g/mol
LogP3.34
Rot. Bonds5

About 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid

2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid (PubChem CID 43242110) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
PubChem CID43242110
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CC(=O)O)cc2)s1
InChIInChI=1S/C16H15NO3S/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyCLBBMHYALWAJJK-CMDGGOBGSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9428195
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
2-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 12818880
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534
3-(5-methylthiophen-2-yl)-N-phenylmethoxyprop-2-enamide
CID 74626738
N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77020045
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid (CID 43242110) is 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid is Cc1ccc(/C=C/C(=O)Nc2ccc(CC(=O)O)cc2)s1.
What is the InChIKey of 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid?
The InChIKey is CLBBMHYALWAJJK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid?
2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 43242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).