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

C20H25NO5S — CID 124712923

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

(1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124712923) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 124712923
• Molecular Formula: C20H25NO5S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.15
• IUPAC Name: (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C20H25NO5S/c1-9-3-6-12-13(7-9)27-18(16(12)20(25)26-2)21-17(22)14-10-4-5-11(8-10)15(14)19(23)24/h9-11,14-15H,3-8H2,1-2H3,(H,21,22)(H,23,24)/t9-,10+,11+,14-,15-/m1/s1
• InChIKey: CMDLVPHUZMUYLX-CDYMVBJSSA-N
• XLogP: 3.34
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124712923) is (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-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,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@@H](C)C2.

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

The InChIKey is CMDLVPHUZMUYLX-CDYMVBJSSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-9-3-6-12-13(7-9)27-18(16(12)20(25)26-2)21-17(22)14-10-4-5-11(8-10)15(14)19(23)24/h9-11,14-15H,3-8H2,1-2H3,(H,21,22)(H,23,24)/t9-,10+,11+,14-,15-/m1/s1.

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

(1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S)-3-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124712923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).