(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C20H14ClFOS2 — CID 24958554

IUPAC(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H14ClFOS2/c1-13-2-9-18(24-13)12-19(25-17-10-7-16(22)8-11-17)20(23)14-3-5-15(21)6-4-14/h2-12H,1H3/b19-12+
InChIKeyUCCJZRLXIMJPBM-XDHOZWIPSA-N
MW388.92 g/mol
LogP6.87
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 24958554) has the molecular formula C20H14ClFOS2 and a molecular weight of 388.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID24958554
Molecular FormulaC20H14ClFOS2
Molecular Weight388.92 g/mol
Exact Mass388.02
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H14ClFOS2/c1-13-2-9-18(24-13)12-19(25-17-10-7-16(22)8-11-17)20(23)14-3-5-15(21)6-4-14/h2-12H,1H3/b19-12+
InChIKeyUCCJZRLXIMJPBM-XDHOZWIPSA-N
XLogP6.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 56.87
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 24958554) is (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is UCCJZRLXIMJPBM-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H14ClFOS2/c1-13-2-9-18(24-13)12-19(25-17-10-7-16(22)8-11-17)20(23)14-3-5-15(21)6-4-14/h2-12H,1H3/b19-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 388.92 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).