[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C16H12ClFO3S — CID 8506501

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H12ClFO3S/c1-10-2-6-15(22-10)14(19)9-21-16(20)7-4-11-3-5-13(18)12(17)8-11/h2-8H,9H2,1H3/b7-4+
InChIKeyWUIGAYBCVJVWCY-QPJJXVBHSA-N
MW338.79 g/mol
LogP4.29
Rot. Bonds5

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 8506501) has the molecular formula C16H12ClFO3S and a molecular weight of 338.79 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID8506501
Molecular FormulaC16H12ClFO3S
Molecular Weight338.79 g/mol
Exact Mass338.02
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C16H12ClFO3S/c1-10-2-6-15(22-10)14(19)9-21-16(20)7-4-11-3-5-13(18)12(17)8-11/h2-8H,9H2,1H3/b7-4+
InChIKeyWUIGAYBCVJVWCY-QPJJXVBHSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-[2-(3-chlorophenyl)ethenyl]thiophene-2-carboxylate
CID 2740550
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637529
2-(4-fluorophenyl)-2-oxoethyl (2E)-3-(thiophen-2-yl)prop-2-enoate
CID 2131486
[2-(2-Fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2642532
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668491
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6157835
2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
methyl 5-[(E)-2-(3-chlorophenyl)ethenyl]thiophene-2-carboxylate
CID 5703400
Ethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2823745
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 2346317
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769
Ethyl 5-(4-chlorobenzoyl)thiophene-2-carboxylate
CID 134859811

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 8506501) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is Cc1ccc(C(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is WUIGAYBCVJVWCY-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12ClFO3S/c1-10-2-6-15(22-10)14(19)9-21-16(20)7-4-11-3-5-13(18)12(17)8-11/h2-8H,9H2,1H3/b7-4+.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 338.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8506501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).