methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate

C19H22FNO6S4 — CID 166928726

About methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate

methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate (PubChem CID 166928726) has the molecular formula C19H22FNO6S4 and a molecular weight of 507.65 g/mol. Its IUPAC name is methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate
• PubChem CID: 166928726
• Molecular Formula: C19H22FNO6S4
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.03
• IUPAC Name: methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate
• SMILES: COC(=O)[C@@H](OCC(N)=O)SC1(c2cc3c(F)c(OC)c(OC)cc3s2)SCCCS1
• InChI: InChI=1S/C19H22FNO6S4/c1-24-11-8-12-10(15(20)16(11)25-2)7-13(30-12)19(28-5-4-6-29-19)31-18(17(23)26-3)27-9-14(21)22/h7-8,18H,4-6,9H2,1-3H3,(H2,21,22)/t18-/m0/s1
• InChIKey: BEOKOVMWLXMZLL-SFHVURJKSA-N
• XLogP: 3.77
• TPSA: 97.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate?

The IUPAC name of methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate (CID 166928726) is methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate is COC(=O)[C@@H](OCC(N)=O)SC1(c2cc3c(F)c(OC)c(OC)cc3s2)SCCCS1.

What is the InChIKey of methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate?

The InChIKey is BEOKOVMWLXMZLL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FNO6S4/c1-24-11-8-12-10(15(20)16(11)25-2)7-13(30-12)19(28-5-4-6-29-19)31-18(17(23)26-3)27-9-14(21)22/h7-8,18H,4-6,9H2,1-3H3,(H2,21,22)/t18-/m0/s1.

What are the key properties of methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate?

methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate has a molecular weight of 507.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate is sourced from PubChem (CID 166928726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).