(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one

C15H13ClOS — CID 7946945

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C15H13ClOS/c1-10-3-4-12(11(2)9-10)5-6-13(17)14-7-8-15(16)18-14/h3-9H,1-2H3/b6-5+
InChIKeyWLADGAXMPZCBSS-AATRIKPKSA-N
MW276.79 g/mol
LogP4.91
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 7946945) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
PubChem CID7946945
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C15H13ClOS/c1-10-3-4-12(11(2)9-10)5-6-13(17)14-7-8-15(16)18-14/h3-9H,1-2H3/b6-5+
InChIKeyWLADGAXMPZCBSS-AATRIKPKSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 5399146
methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 91942100
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
CID 75535866
1-(5-chlorothiophen-2-yl)-3-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-2,5-dihydroxyphenyl]propan-1-one
CID 176768233
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
(E)-N-(2-chloro-5-methylsulfonylphenyl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 17413794
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one (CID 7946945) is (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(Cl)s2)c(C)c1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is WLADGAXMPZCBSS-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13ClOS/c1-10-3-4-12(11(2)9-10)5-6-13(17)14-7-8-15(16)18-14/h3-9H,1-2H3/b6-5+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 276.79 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7946945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).