3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C12H15NO3S — CID 79684255

IUPAC3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)13-11(16)8-6-9(17-7-8)4-5-10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyDJSPQKSJNJSIJU-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.37
Rot. Bonds3

About 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684255) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79684255
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C12H15NO3S/c1-12(2,3)13-11(16)8-6-9(17-7-8)4-5-10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyDJSPQKSJNJSIJU-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79684255) is 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CC(C)(C)NC(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DJSPQKSJNJSIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(2,3)13-11(16)8-6-9(17-7-8)4-5-10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).