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

C22H29NO5S — CID 11906904

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

(1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11906904) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 11906904
• Molecular Formula: C22H29NO5S
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.18
• IUPAC Name: (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCC2
• InChI: InChI=1S/C22H29NO5S/c1-2-3-10-28-22(27)18-14-6-4-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h12-13,16-17H,2-11H2,1H3,(H,23,24)(H,25,26)/t12-,13+,16-,17+/m1/s1
• InChIKey: KMBYEPFHPAIWIV-GFOFROLCSA-N
• XLogP: 4.27
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	4.27
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11906904) is (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCC2.

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

The InChIKey is KMBYEPFHPAIWIV-GFOFROLCSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-2-3-10-28-22(27)18-14-6-4-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h12-13,16-17H,2-11H2,1H3,(H,23,24)(H,25,26)/t12-,13+,16-,17+/m1/s1.

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

(1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 419.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11906904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).