1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one

C21H15BrClNOS — CID 68542168

IUPAC1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cccnc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrClNOS/c22-18-7-5-17(6-8-18)21(25)20(12-16-2-1-11-24-13-16)26-14-15-3-9-19(23)10-4-15/h1-13H,14H2
InChIKeyVZECNFQRGVMRAC-UHFFFAOYSA-N
MW444.78 g/mol
LogP6.65
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one

1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 68542168) has the molecular formula C21H15BrClNOS and a molecular weight of 444.78 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID68542168
Molecular FormulaC21H15BrClNOS
Molecular Weight444.78 g/mol
Exact Mass442.97
IUPAC Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cccnc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrClNOS/c22-18-7-5-17(6-8-18)21(25)20(12-16-2-1-11-24-13-16)26-14-15-3-9-19(23)10-4-15/h1-13H,14H2
InChIKeyVZECNFQRGVMRAC-UHFFFAOYSA-N
XLogP6.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 56.65
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 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one (CID 68542168) is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(C(=Cc1cccnc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is VZECNFQRGVMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClNOS/c22-18-7-5-17(6-8-18)21(25)20(12-16-2-1-11-24-13-16)26-14-15-3-9-19(23)10-4-15/h1-13H,14H2.
What are the key properties of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one?
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 444.78 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 68542168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).