methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H37NO3S — CID 40733088

About methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40733088) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 40733088
• Molecular Formula: C26H37NO3S
• Molecular Weight: 443.65 g/mol
• Exact Mass: 443.25
• IUPAC Name: methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2C(=O)OC)C1
• InChI: InChI=1S/C26H37NO3S/c1-5-25(2,3)18-6-7-19-20(11-18)31-22(21(19)23(28)30-4)27-24(29)26-12-15-8-16(13-26)10-17(9-15)14-26/h15-18H,5-14H2,1-4H3,(H,27,29)/t15?,16?,17?,18-,26?/m1/s1
• InChIKey: PIPQTRVWCWFLRU-BSRLHWHNSA-N
• XLogP: 6.23
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40733088) is methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2C(=O)OC)C1.

What is the InChIKey of methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PIPQTRVWCWFLRU-BSRLHWHNSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-5-25(2,3)18-6-7-19-20(11-18)31-22(21(19)23(28)30-4)27-24(29)26-12-15-8-16(13-26)10-17(9-15)14-26/h15-18H,5-14H2,1-4H3,(H,27,29)/t15?,16?,17?,18-,26?/m1/s1.

What are the key properties of methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.65 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40733088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).