(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C22H19ClOS2 — CID 52940600

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClOS2/c1-15-3-5-17(6-4-15)14-26-21(13-20-16(2)11-12-25-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3/b21-13+
InChIKeyODBNZQPDNGGLHA-FYJGNVAPSA-N
MW398.98 g/mol
LogP7.18
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52940600) has the molecular formula C22H19ClOS2 and a molecular weight of 398.98 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52940600
Molecular FormulaC22H19ClOS2
Molecular Weight398.98 g/mol
Exact Mass398.06
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClOS2/c1-15-3-5-17(6-4-15)14-26-21(13-20-16(2)11-12-25-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3/b21-13+
InChIKeyODBNZQPDNGGLHA-FYJGNVAPSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 57.18
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-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 52940600) is (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(CS/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is ODBNZQPDNGGLHA-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H19ClOS2/c1-15-3-5-17(6-4-15)14-26-21(13-20-16(2)11-12-25-20)22(24)18-7-9-19(23)10-8-18/h3-13H,14H2,1-2H3/b21-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 398.98 g/mol, XLogP of 7.18, 6 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-methylphenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52940600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).