2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

C18H25NO5S2 — CID 9401478

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (PubChem CID 9401478) has the molecular formula C18H25NO5S2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
• PubChem CID: 9401478
• Molecular Formula: C18H25NO5S2
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.12
• IUPAC Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CS[C@H]1CCS(=O)(=O)C1)O[C@H](C)C2
• InChI: InChI=1S/C18H25NO5S2/c1-3-23-16-7-13-6-12(2)24-17(13)8-14(16)9-19-18(20)10-25-15-4-5-26(21,22)11-15/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: RBUUJXBAQRDQCI-DOMZBBRYSA-N
• XLogP: 1.95
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?

The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (CID 9401478) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.

What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?

The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is CCOc1cc2c(cc1CNC(=O)CS[C@H]1CCS(=O)(=O)C1)O[C@H](C)C2.

What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?

The InChIKey is RBUUJXBAQRDQCI-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H25NO5S2/c1-3-23-16-7-13-6-12(2)24-17(13)8-14(16)9-19-18(20)10-25-15-4-5-26(21,22)11-15/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,19,20)/t12-,15+/m1/s1.

What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide has a molecular weight of 399.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is sourced from PubChem (CID 9401478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).