4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine

C24H21Cl2NOS — CID 90320506

IUPAC4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine
SMILESCc1sc(N2CCOCC2)c(C#Cc2ccccc2)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2NOS/c1-17-21(15-19-8-10-22(25)23(26)16-19)20(9-7-18-5-3-2-4-6-18)24(29-17)27-11-13-28-14-12-27/h2-6,8,10,16H,11-15H2,1H3
InChIKeyWOAAUMZKOCXHGB-UHFFFAOYSA-N
MW442.41 g/mol
LogP6.19
Rot. Bonds3

About 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine

4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine (PubChem CID 90320506) has the molecular formula C24H21Cl2NOS and a molecular weight of 442.41 g/mol. Its IUPAC name is 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine
PubChem CID90320506
Molecular FormulaC24H21Cl2NOS
Molecular Weight442.41 g/mol
Exact Mass441.07
IUPAC Name4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine
SMILESCc1sc(N2CCOCC2)c(C#Cc2ccccc2)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2NOS/c1-17-21(15-19-8-10-22(25)23(26)16-19)20(9-7-18-5-3-2-4-6-18)24(29-17)27-11-13-28-14-12-27/h2-6,8,10,16H,11-15H2,1H3
InChIKeyWOAAUMZKOCXHGB-UHFFFAOYSA-N
XLogP6.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine 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 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine (CID 90320506) is 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine is Cc1sc(N2CCOCC2)c(C#Cc2ccccc2)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine?
The InChIKey is WOAAUMZKOCXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NOS/c1-17-21(15-19-8-10-22(25)23(26)16-19)20(9-7-18-5-3-2-4-6-18)24(29-17)27-11-13-28-14-12-27/h2-6,8,10,16H,11-15H2,1H3.
What are the key properties of 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine?
4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine has a molecular weight of 442.41 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-3-(2-phenylethynyl)thiophen-2-yl]morpholine is sourced from PubChem (CID 90320506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).