3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C16H15NO3S — CID 77007124

IUPAC3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccc1)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C16H15NO3S/c1-17(11-12-5-3-2-4-6-12)16(20)15-13(9-10-21-15)7-8-14(18)19/h2-10H,11H2,1H3,(H,18,19)
InChIKeyGLENTBYTXCHMBW-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds5

About 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007124) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007124
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccc1)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C16H15NO3S/c1-17(11-12-5-3-2-4-6-12)16(20)15-13(9-10-21-15)7-8-14(18)19/h2-10H,11H2,1H3,(H,18,19)
InChIKeyGLENTBYTXCHMBW-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[methyl-(2-methylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018449
(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 114952495
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007290
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007124) is 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1ccccc1)C(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is GLENTBYTXCHMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-17(11-12-5-3-2-4-6-12)16(20)15-13(9-10-21-15)7-8-14(18)19/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).