(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one

C26H24N2O4S — CID 58857038

About (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one

(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one (PubChem CID 58857038) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one
• PubChem CID: 58857038
• Molecular Formula: C26H24N2O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.15
• IUPAC Name: (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one
• SMILES: COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(CNc2cc(C)on2)cc1
• InChI: InChI=1S/C26H24N2O4S/c1-17-13-26(28-32-17)27-16-18-6-8-19(9-7-18)22(29)11-10-20-14-21(25-5-4-12-33-25)24(31-3)15-23(20)30-2/h4-15H,16H2,1-3H3,(H,27,28)/b11-10+
• InChIKey: ZGDUPCJCQRWFLY-ZHACJKMWSA-N
• XLogP: 6.24
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one (CID 58857038) is (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one is COc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(CNc2cc(C)on2)cc1.

What is the InChIKey of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one?

The InChIKey is ZGDUPCJCQRWFLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17-13-26(28-32-17)27-16-18-6-8-19(9-7-18)22(29)11-10-20-14-21(25-5-4-12-33-25)24(31-3)15-23(20)30-2/h4-15H,16H2,1-3H3,(H,27,28)/b11-10+.

What are the key properties of (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one?

(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one has a molecular weight of 460.56 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 58857038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).