[4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate

C21H28N4O8S3 — CID 143699384

About [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate

[4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate (PubChem CID 143699384) has the molecular formula C21H28N4O8S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
• PubChem CID: 143699384
• Molecular Formula: C21H28N4O8S3
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.11
• IUPAC Name: [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)C1CN(CCCOC)S(=O)(=O)c2sc(SN)cc21
• InChI: InChI=1S/C21H28N4O8S3/c1-3-24(21(26)32-13-15-5-7-16(8-6-15)14-33-25(27)28)18-12-23(9-4-10-31-2)36(29,30)20-17(18)11-19(34-20)35-22/h5-8,11,18H,3-4,9-10,12-14,22H2,1-2H3
• InChIKey: WGALCZJPPNGQED-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 154.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

The IUPAC name of [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate (CID 143699384) is [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate.

What is the SMILES notation for [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

The canonical SMILES for [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)C1CN(CCCOC)S(=O)(=O)c2sc(SN)cc21.

What is the InChIKey of [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

The InChIKey is WGALCZJPPNGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O8S3/c1-3-24(21(26)32-13-15-5-7-16(8-6-15)14-33-25(27)28)18-12-23(9-4-10-31-2)36(29,30)20-17(18)11-19(34-20)35-22/h5-8,11,18H,3-4,9-10,12-14,22H2,1-2H3.

What are the key properties of [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

[4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate has a molecular weight of 560.68 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 143699384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).