2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid

C12H13NO3S — CID 77001926

IUPAC2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
SMILESCC=CC=CC(=O)Nc1sc(C)cc1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyFWMYUNXUZUWNOB-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.83
Rot. Bonds4

About 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid

2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid (PubChem CID 77001926) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
PubChem CID77001926
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
SMILESCC=CC=CC(=O)Nc1sc(C)cc1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyFWMYUNXUZUWNOB-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid (CID 77001926) is 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid is CC=CC=CC(=O)Nc1sc(C)cc1C(=O)O.
What is the InChIKey of 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid?
The InChIKey is FWMYUNXUZUWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h3-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid?
2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 77001926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).