(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H25NO6S — CID 98118219

About (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98118219) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 98118219
• Molecular Formula: C20H25NO6S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.14
• IUPAC Name: (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)sc2c1CCCCCC2
• InChI: InChI=1S/C20H25NO6S/c1-26-20(25)14-10-6-4-2-3-5-7-13(10)28-18(14)21-17(22)15-11-8-9-12(27-11)16(15)19(23)24/h11-12,15-16H,2-9H2,1H3,(H,21,22)(H,23,24)/t11-,12-,15-,16-/m0/s1
• InChIKey: GWXPNBDKQUNSRF-APYUEPQZSA-N
• XLogP: 3.01
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98118219) is (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)sc2c1CCCCCC2.

What is the InChIKey of (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is GWXPNBDKQUNSRF-APYUEPQZSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-26-20(25)14-10-6-4-2-3-5-7-13(10)28-18(14)21-17(22)15-11-8-9-12(27-11)16(15)19(23)24/h11-12,15-16H,2-9H2,1H3,(H,21,22)(H,23,24)/t11-,12-,15-,16-/m0/s1.

What are the key properties of (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98118219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).