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

C20H15Cl2NOS — CID 52945843

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc[nH]1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NOS/c21-16-7-3-14(4-8-16)13-25-19(12-18-2-1-11-23-18)20(24)15-5-9-17(22)10-6-15/h1-12,23H,13H2/b19-12+
InChIKeyFILMOFJTTJXGBX-XDHOZWIPSA-N
MW388.32 g/mol
LogP6.48
Rot. Bonds6

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

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 52945843) has the molecular formula C20H15Cl2NOS and a molecular weight of 388.32 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID52945843
Molecular FormulaC20H15Cl2NOS
Molecular Weight388.32 g/mol
Exact Mass387.03
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc[nH]1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NOS/c21-16-7-3-14(4-8-16)13-25-19(12-18-2-1-11-23-18)20(24)15-5-9-17(22)10-6-15/h1-12,23H,13H2/b19-12+
InChIKeyFILMOFJTTJXGBX-XDHOZWIPSA-N
XLogP6.48
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 52945843) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C(=C\c1ccc[nH]1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is FILMOFJTTJXGBX-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H15Cl2NOS/c21-16-7-3-14(4-8-16)13-25-19(12-18-2-1-11-23-18)20(24)15-5-9-17(22)10-6-15/h1-12,23H,13H2/b19-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 388.32 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52945843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).