methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO3S — CID 1219248

About methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1219248) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1219248
• Molecular Formula: C21H25NO3S
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.16
• IUPAC Name: methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2)c1ccccc1
• InChI: InChI=1S/C21H25NO3S/c1-4-15(14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)16-11-10-13(2)12-17(16)26-20/h5-9,13,15H,4,10-12H2,1-3H3,(H,22,23)/t13-,15-/m1/s1
• InChIKey: WCMIWQBDVFTJTO-UKRRQHHQSA-N
• XLogP: 4.79
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1219248) is methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2)c1ccccc1.

What is the InChIKey of methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WCMIWQBDVFTJTO-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-15(14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)16-11-10-13(2)12-17(16)26-20/h5-9,13,15H,4,10-12H2,1-3H3,(H,22,23)/t13-,15-/m1/s1.

What are the key properties of methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1219248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).