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

C20H26N4O8S3 — CID 143699414

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

[2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate (PubChem CID 143699414) has the molecular formula C20H26N4O8S3 and a molecular weight of 546.65 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
• PubChem CID: 143699414
• Molecular Formula: C20H26N4O8S3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.09
• IUPAC Name: [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])C1CN(CCCOC)S(=O)(=O)c2sc(SN)cc21
• InChI: InChI=1S/C20H26N4O8S3/c1-3-23(20(25)32-17-8-5-4-7-14(17)13-31-24(26)27)16-12-22(9-6-10-30-2)35(28,29)19-15(16)11-18(33-19)34-21/h4-5,7-8,11,16H,3,6,9-10,12-13,21H2,1-2H3
• InChIKey: LDHDEGROBGKSNJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 154.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.03
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 [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

The IUPAC name of [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate (CID 143699414) is [2-(nitrooxymethyl)phenyl] 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 [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate?

The canonical SMILES for [2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])C1CN(CCCOC)S(=O)(=O)c2sc(SN)cc21.

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

The InChIKey is LDHDEGROBGKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O8S3/c1-3-23(20(25)32-17-8-5-4-7-14(17)13-31-24(26)27)16-12-22(9-6-10-30-2)35(28,29)19-15(16)11-18(33-19)34-21/h4-5,7-8,11,16H,3,6,9-10,12-13,21H2,1-2H3.

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

[2-(nitrooxymethyl)phenyl] 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 546.65 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl] 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 143699414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).