(1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C27H26N2O5S — CID 51706031

About (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 51706031) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• PubChem CID: 51706031
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• SMILES: Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)c(C(=O)NCc2ccco2)c1-c1ccccc1
• InChI: InChI=1S/C27H26N2O5S/c1-15-20(16-6-3-2-4-7-16)23(24(30)28-14-19-8-5-13-34-19)26(35-15)29-25(31)21-17-9-11-18(12-10-17)22(21)27(32)33/h2-9,11,13,17-18,21-22H,10,12,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t17-,18+,21-,22+/m1/s1
• InChIKey: RFJLOACBINKFCY-OSZJIOELSA-N
• XLogP: 5.10
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 51706031) is (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)c(C(=O)NCc2ccco2)c1-c1ccccc1.

What is the InChIKey of (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The InChIKey is RFJLOACBINKFCY-OSZJIOELSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-15-20(16-6-3-2-4-7-16)23(24(30)28-14-19-8-5-13-34-19)26(35-15)29-25(31)21-17-9-11-18(12-10-17)22(21)27(32)33/h2-9,11,13,17-18,21-22H,10,12,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t17-,18+,21-,22+/m1/s1.

What are the key properties of (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

(1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 490.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-3-[[3-(furan-2-ylmethylcarbamoyl)-5-methyl-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).