dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium

C20H27N2OS+ — CID 8937482

About dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium

dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium (PubChem CID 8937482) has the molecular formula C20H27N2OS+ and a molecular weight of 343.52 g/mol. Its IUPAC name is dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
• PubChem CID: 8937482
• Molecular Formula: C20H27N2OS+
• Molecular Weight: 343.52 g/mol
• Exact Mass: 343.18
• IUPAC Name: dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
• SMILES: C[C@@H]1CCc2sc(C(=O)N[C@H](C[NH+](C)C)c3ccccc3)cc2C1
• InChI: InChI=1S/C20H26N2OS/c1-14-9-10-18-16(11-14)12-19(24-18)20(23)21-17(13-22(2)3)15-7-5-4-6-8-15/h4-8,12,14,17H,9-11,13H2,1-3H3,(H,21,23)/p+1/t14-,17-/m1/s1
• InChIKey: HWSDGQQVIFDMHP-RHSMWYFYSA-O
• XLogP: 2.49
• TPSA: 33.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.52
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium?

The IUPAC name of dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium (CID 8937482) is dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium.

What is the SMILES notation for dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium?

The canonical SMILES for dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium is C[C@@H]1CCc2sc(C(=O)N[C@H](C[NH+](C)C)c3ccccc3)cc2C1.

What is the InChIKey of dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium?

The InChIKey is HWSDGQQVIFDMHP-RHSMWYFYSA-O. The full InChI is InChI=1S/C20H26N2OS/c1-14-9-10-18-16(11-14)12-19(24-18)20(23)21-17(13-22(2)3)15-7-5-4-6-8-15/h4-8,12,14,17H,9-11,13H2,1-3H3,(H,21,23)/p+1/t14-,17-/m1/s1.

What are the key properties of dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium?

dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium has a molecular weight of 343.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium is sourced from PubChem (CID 8937482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).