(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one

C14H13NOS — CID 2210959

IUPAC(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C14H13NOS/c1-11-4-6-12(7-5-11)15-9-8-13(16)14-3-2-10-17-14/h2-10,15H,1H3/b9-8+
InChIKeyFVTLKKXKLCRCRQ-CMDGGOBGSA-N
MW243.33 g/mol
LogP3.87
Rot. Bonds4

About (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2210959) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2210959
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C14H13NOS/c1-11-4-6-12(7-5-11)15-9-8-13(16)14-3-2-10-17-14/h2-10,15H,1H3/b9-8+
InChIKeyFVTLKKXKLCRCRQ-CMDGGOBGSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
CID 2958094
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
CID 2208935
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
CID 6023211
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2210959) is (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2cccs2)cc1.
What is the InChIKey of (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FVTLKKXKLCRCRQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13NOS/c1-11-4-6-12(7-5-11)15-9-8-13(16)14-3-2-10-17-14/h2-10,15H,1H3/b9-8+.
What are the key properties of (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 243.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).