ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C21H26N2O7S2 — CID 74227484

About ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 74227484) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
• PubChem CID: 74227484
• Molecular Formula: C21H26N2O7S2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.12
• IUPAC Name: ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)c2sc(S(C)(=O)=O)c3c2CCC=C3)CC1
• InChI: InChI=1S/C21H26N2O7S2/c1-3-29-19(25)16-12-30-21(26)23(16)13-8-10-22(11-9-13)18(24)17-14-6-4-5-7-15(14)20(31-17)32(2,27)28/h5,7,13,16H,3-4,6,8-12H2,1-2H3/t16-/m0/s1
• InChIKey: MHBUDNVLIASTFF-INIZCTEOSA-N
• XLogP: 2.10
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The IUPAC name of ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 74227484) is ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)c2sc(S(C)(=O)=O)c3c2CCC=C3)CC1.

What is the InChIKey of ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

The InChIKey is MHBUDNVLIASTFF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-3-29-19(25)16-12-30-21(26)23(16)13-8-10-22(11-9-13)18(24)17-14-6-4-5-7-15(14)20(31-17)32(2,27)28/h5,7,13,16H,3-4,6,8-12H2,1-2H3/t16-/m0/s1.

What are the key properties of ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?

ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-3-[1-(3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74227484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).