2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

C36H35NO5S — CID 23633422

About 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 23633422) has the molecular formula C36H35NO5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
• PubChem CID: 23633422
• Molecular Formula: C36H35NO5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
• SMILES: Cc1ccc(-c2ccc(/C(=C/COc3ccc(OCC(=O)O)c(C)c3)c3ccc(C#CCN4CCOCC4)cc3)cc2)s1
• InChI: InChI=1S/C36H35NO5S/c1-26-24-32(14-15-34(26)42-25-36(38)39)41-21-17-33(30-10-12-31(13-11-30)35-16-5-27(2)43-35)29-8-6-28(7-9-29)4-3-18-37-19-22-40-23-20-37/h5-17,24H,18-23,25H2,1-2H3,(H,38,39)/b33-17+
• InChIKey: NCMSJYUXZCRGSW-ATZGPIRCSA-N
• XLogP: 6.69
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (CID 23633422) is 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is Cc1ccc(-c2ccc(/C(=C/COc3ccc(OCC(=O)O)c(C)c3)c3ccc(C#CCN4CCOCC4)cc3)cc2)s1.

What is the InChIKey of 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

The InChIKey is NCMSJYUXZCRGSW-ATZGPIRCSA-N. The full InChI is InChI=1S/C36H35NO5S/c1-26-24-32(14-15-34(26)42-25-36(38)39)41-21-17-33(30-10-12-31(13-11-30)35-16-5-27(2)43-35)29-8-6-28(7-9-29)4-3-18-37-19-22-40-23-20-37/h5-17,24H,18-23,25H2,1-2H3,(H,38,39)/b33-17+.

What are the key properties of 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 593.75 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 23633422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).