3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C16H15NO3S — CID 79690083

IUPAC3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccccc1N(C)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-11-5-3-4-6-14(11)17(2)16(20)12-9-13(21-10-12)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyQAJILEWNCXNLIG-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.43
Rot. Bonds4

About 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690083) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690083
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccccc1N(C)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C16H15NO3S/c1-11-5-3-4-6-14(11)17(2)16(20)12-9-13(21-10-12)7-8-15(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyQAJILEWNCXNLIG-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.43
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-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690082
3-[2-[methyl-(2-methylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018449
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692282
3,5-dihydroxy-N-methyl-N-(2-methylphenyl)benzamide
CID 107703877
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690083) is 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccccc1N(C)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QAJILEWNCXNLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-5-3-4-6-14(11)17(2)16(20)12-9-13(21-10-12)7-8-15(18)19/h3-10H,1-2H3,(H,18,19).
What are the key properties of 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).