(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one

C14H13NO2S — CID 2208115

IUPAC(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(O)c(N/C=C/C(=O)c2cccs2)c1
InChIInChI=1S/C14H13NO2S/c1-10-4-5-12(16)11(9-10)15-7-6-13(17)14-3-2-8-18-14/h2-9,15-16H,1H3/b7-6+
InChIKeyFJNRHQMGLNXRSS-VOTSOKGWSA-N
MW259.33 g/mol
LogP3.57
Rot. Bonds4

About (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2208115) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2208115
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(O)c(N/C=C/C(=O)c2cccs2)c1
InChIInChI=1S/C14H13NO2S/c1-10-4-5-12(16)11(9-10)15-7-6-13(17)14-3-2-8-18-14/h2-9,15-16H,1H3/b7-6+
InChIKeyFJNRHQMGLNXRSS-VOTSOKGWSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2208115) is (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is Cc1ccc(O)c(N/C=C/C(=O)c2cccs2)c1.
What is the InChIKey of (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FJNRHQMGLNXRSS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10-4-5-12(16)11(9-10)15-7-6-13(17)14-3-2-8-18-14/h2-9,15-16H,1H3/b7-6+.
What are the key properties of (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 259.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-5-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).