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

C15H13NO3S — CID 79683617

IUPAC3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cccc(NC(=O)c2csc(C=CC(=O)O)c2)c1
InChIInChI=1S/C15H13NO3S/c1-10-3-2-4-12(7-10)16-15(19)11-8-13(20-9-11)5-6-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyDWEFKFVLQLDZAV-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.41
Rot. Bonds4

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

3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79683617) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79683617
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cccc(NC(=O)c2csc(C=CC(=O)O)c2)c1
InChIInChI=1S/C15H13NO3S/c1-10-3-2-4-12(7-10)16-15(19)11-8-13(20-9-11)5-6-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18)
InChIKeyDWEFKFVLQLDZAV-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.41
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-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684651
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692282
3-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
3-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684734
3-[4-(1H-pyrazol-4-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684085
3-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107595376
3-[(3-methylphenyl)carbamoyl]benzoyl chloride
CID 101097986
N-(3-methylphenyl)furan-3-carboxamide
CID 27007768
1-methyl-N-(3-methylphenyl)pyrrole-3-carboxamide
CID 110762711
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79683617) is 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1cccc(NC(=O)c2csc(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DWEFKFVLQLDZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-3-2-4-12(7-10)16-15(19)11-8-13(20-9-11)5-6-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79683617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).