5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid

C10H11NO3S — CID 59468529

IUPAC5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESCN(C)/C=C/C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H11NO3S/c1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14/h3-6H,1-2H3,(H,13,14)/b6-5+
InChIKeyYZHUMKGKSPQBOO-AATRIKPKSA-N
MW225.27 g/mol
LogP1.70
Rot. Bonds4

About 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid

5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid (PubChem CID 59468529) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid
PubChem CID59468529
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESCN(C)/C=C/C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H11NO3S/c1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14/h3-6H,1-2H3,(H,13,14)/b6-5+
InChIKeyYZHUMKGKSPQBOO-AATRIKPKSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid (CID 59468529) is 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid is CN(C)/C=C/C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid?
The InChIKey is YZHUMKGKSPQBOO-AATRIKPKSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-11(2)6-5-7(12)8-3-4-9(15-8)10(13)14/h3-6H,1-2H3,(H,13,14)/b6-5+.
What are the key properties of 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid?
5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(dimethylamino)prop-2-enoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).