(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C23H19BrClNOS — CID 52947067

IUPAC(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19BrClNOS/c1-26(2)20-11-3-16(4-12-20)15-22(28-21-13-7-18(24)8-14-21)23(27)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b22-15+
InChIKeyBJDNINGOCSYUJJ-PXLXIMEGSA-N
MW472.84 g/mol
LogP7.18
Rot. Bonds6

About (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 52947067) has the molecular formula C23H19BrClNOS and a molecular weight of 472.84 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID52947067
Molecular FormulaC23H19BrClNOS
Molecular Weight472.84 g/mol
Exact Mass471.01
IUPAC Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19BrClNOS/c1-26(2)20-11-3-16(4-12-20)15-22(28-21-13-7-18(24)8-14-21)23(27)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b22-15+
InChIKeyBJDNINGOCSYUJJ-PXLXIMEGSA-N
XLogP7.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.84
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 52947067) is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is BJDNINGOCSYUJJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19BrClNOS/c1-26(2)20-11-3-16(4-12-20)15-22(28-21-13-7-18(24)8-14-21)23(27)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 472.84 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)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52947067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).