(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C19H23NO6S — CID 99721755

About (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 99721755) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 99721755
• Molecular Formula: C19H23NO6S
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.12
• IUPAC Name: (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCC2
• InChI: InChI=1S/C19H23NO6S/c1-2-25-19(24)13-9-5-3-4-6-12(9)27-17(13)20-16(21)14-10-7-8-11(26-10)15(14)18(22)23/h10-11,14-15H,2-8H2,1H3,(H,20,21)(H,22,23)/t10-,11-,14+,15+/m1/s1
• InChIKey: QDXLTUZRKPUQNP-FIXIBIHLSA-N
• XLogP: 2.62
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	2.62
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 (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 99721755) is (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCC2.

What is the InChIKey of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is QDXLTUZRKPUQNP-FIXIBIHLSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-2-25-19(24)13-9-5-3-4-6-12(9)27-17(13)20-16(21)14-10-7-8-11(26-10)15(14)18(22)23/h10-11,14-15H,2-8H2,1H3,(H,20,21)(H,22,23)/t10-,11-,14+,15+/m1/s1.

What are the key properties of (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 99721755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).