(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one

C20H18O2S2 — CID 154712958

IUPAC(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)/C(=C/c2ccccc2)S1
InChIInChI=1S/C20H18O2S2/c1-3-23-20-18(15-9-11-16(22-2)12-10-15)19(21)17(24-20)13-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b17-13-
InChIKeyJXZLFEVDFZFYKC-LGMDPLHJSA-N
MW354.50 g/mol
LogP5.47
Rot. Bonds5

About (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one

(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one (PubChem CID 154712958) has the molecular formula C20H18O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one
PubChem CID154712958
Molecular FormulaC20H18O2S2
Molecular Weight354.50 g/mol
Exact Mass354.07
IUPAC Name(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one
SMILESCCSC1=C(c2ccc(OC)cc2)C(=O)/C(=C/c2ccccc2)S1
InChIInChI=1S/C20H18O2S2/c1-3-23-20-18(15-9-11-16(22-2)12-10-15)19(21)17(24-20)13-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b17-13-
InChIKeyJXZLFEVDFZFYKC-LGMDPLHJSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one?
The IUPAC name of (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one (CID 154712958) is (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one?
The canonical SMILES for (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one is CCSC1=C(c2ccc(OC)cc2)C(=O)/C(=C/c2ccccc2)S1.
What is the InChIKey of (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one?
The InChIKey is JXZLFEVDFZFYKC-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H18O2S2/c1-3-23-20-18(15-9-11-16(22-2)12-10-15)19(21)17(24-20)13-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b17-13-.
What are the key properties of (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one?
(2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one has a molecular weight of 354.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-5-ethylsulfanyl-4-(4-methoxyphenyl)thiophen-3-one is sourced from PubChem (CID 154712958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).