3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C14H11ClO2S — CID 2797563

IUPAC3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H11ClO2S/c1-17-11-4-2-10(3-5-11)13(16)8-6-12-7-9-14(15)18-12/h2-9H,1H3
InChIKeyRZEWEEDSDLMUPT-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.31
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 2797563) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID2797563
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H11ClO2S/c1-17-11-4-2-10(3-5-11)13(16)8-6-12-7-9-14(15)18-12/h2-9H,1H3
InChIKeyRZEWEEDSDLMUPT-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
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-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78835925
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 102224605
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856869
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 2797563) is 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(Cl)s2)cc1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RZEWEEDSDLMUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-17-11-4-2-10(3-5-11)13(16)8-6-12-7-9-14(15)18-12/h2-9H,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 278.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2797563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).