[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H19N3O5S — CID 30657390

About [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 30657390) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 30657390
• Molecular Formula: C23H19N3O5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.10
• IUPAC Name: [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2nc(COC(=O)c3c(NC(=O)c4ccco4)sc4c3CCC4)no2)cc1
• InChI: InChI=1S/C23H19N3O5S/c1-13-7-9-14(10-8-13)21-24-18(26-31-21)12-30-23(28)19-15-4-2-6-17(15)32-22(19)25-20(27)16-5-3-11-29-16/h3,5,7-11H,2,4,6,12H2,1H3,(H,25,27)
• InChIKey: TXRBFDUWZPRORD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 30657390) is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is Cc1ccc(-c2nc(COC(=O)c3c(NC(=O)c4ccco4)sc4c3CCC4)no2)cc1.

What is the InChIKey of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is TXRBFDUWZPRORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-13-7-9-14(10-8-13)21-24-18(26-31-21)12-30-23(28)19-15-4-2-6-17(15)32-22(19)25-20(27)16-5-3-11-29-16/h3,5,7-11H,2,4,6,12H2,1H3,(H,25,27).

What are the key properties of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 30657390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).