3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C16H15NO3S — CID 77018317

IUPAC3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2sccc2C=CC(=O)O)c(C)c1
InChIInChI=1S/C16H15NO3S/c1-10-3-5-13(11(2)9-10)17-16(20)15-12(7-8-21-15)4-6-14(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyZSZAURFDDAZALX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77018317) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77018317
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2sccc2C=CC(=O)O)c(C)c1
InChIInChI=1S/C16H15NO3S/c1-10-3-5-13(11(2)9-10)17-16(20)15-12(7-8-21-15)4-6-14(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19)
InChIKeyZSZAURFDDAZALX-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.72
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

3-[2-[(2-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007163
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 55238412
3-[2-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007757
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
N-(4-amino-2-methylphenyl)-3-methylthiophene-2-carboxamide
CID 24696696
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77018317) is 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is Cc1ccc(NC(=O)c2sccc2C=CC(=O)O)c(C)c1.
What is the InChIKey of 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ZSZAURFDDAZALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-3-5-13(11(2)9-10)17-16(20)15-12(7-8-21-15)4-6-14(18)19/h3-9H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dimethylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77018317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).