methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

C28H27NO5S — CID 19455480

About methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19455480) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19455480
• Molecular Formula: C28H27NO5S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.16
• IUPAC Name: methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1cc(C)sc1NC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1
• InChI: InChI=1S/C28H27NO5S/c1-18-16-23(27(31)32-4)26(35-18)29-25(30)24-15-14-22(34-24)17-33-21-12-10-20(11-13-21)28(2,3)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3,(H,29,30)
• InChIKey: FXWYEZJBODZNHG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 19455480) is methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1.

What is the InChIKey of methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is FXWYEZJBODZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-18-16-23(27(31)32-4)26(35-18)29-25(30)24-15-14-22(34-24)17-33-21-12-10-20(11-13-21)28(2,3)19-8-6-5-7-9-19/h5-16H,17H2,1-4H3,(H,29,30).

What are the key properties of methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19455480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).