(1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C21H25NO5S — CID 98300841

About (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98300841) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• PubChem CID: 98300841
• Molecular Formula: C21H25NO5S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.15
• IUPAC Name: (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• SMILES: CC(C)OC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCC2
• InChI: InChI=1S/C21H25NO5S/c1-10(2)27-21(26)17-13-4-3-5-14(13)28-19(17)22-18(23)15-11-6-8-12(9-7-11)16(15)20(24)25/h6,8,10-12,15-16H,3-5,7,9H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,15-,16-/m0/s1
• InChIKey: IPWOJINDHICCPA-APYUEPQZSA-N
• XLogP: 3.65
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98300841) is (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(C)OC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCC2.

What is the InChIKey of (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The InChIKey is IPWOJINDHICCPA-APYUEPQZSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-10(2)27-21(26)17-13-4-3-5-14(13)28-19(17)22-18(23)15-11-6-8-12(9-7-11)16(15)20(24)25/h6,8,10-12,15-16H,3-5,7,9H2,1-2H3,(H,22,23)(H,24,25)/t11-,12-,15-,16-/m0/s1.

What are the key properties of (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

(1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98300841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).