(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide

C23H19Cl2NOS — CID 11796777

IUPAC(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCc1ccccc1
InChIInChI=1S/C23H19Cl2NOS/c24-19-11-12-22(20(25)16-19)28-21-9-5-4-8-18(21)10-13-23(27)26-15-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,27)/b13-10+
InChIKeyKBMHUBSUTUOSBV-JLHYYAGUSA-N
MW428.38 g/mol
LogP6.52
Rot. Bonds7

About (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide

(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 11796777) has the molecular formula C23H19Cl2NOS and a molecular weight of 428.38 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID11796777
Molecular FormulaC23H19Cl2NOS
Molecular Weight428.38 g/mol
Exact Mass427.06
IUPAC Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCc1ccccc1
InChIInChI=1S/C23H19Cl2NOS/c24-19-11-12-22(20(25)16-19)28-21-9-5-4-8-18(21)10-13-23(27)26-15-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,27)/b13-10+
InChIKeyKBMHUBSUTUOSBV-JLHYYAGUSA-N
XLogP6.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide (CID 11796777) is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCc1ccccc1.
What is the InChIKey of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is KBMHUBSUTUOSBV-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H19Cl2NOS/c24-19-11-12-22(20(25)16-19)28-21-9-5-4-8-18(21)10-13-23(27)26-15-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,27)/b13-10+.
What are the key properties of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide?
(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 428.38 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 11796777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).