[2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate

C20H27N5O7S3 — CID 143699394

About [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate

[2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate (PubChem CID 143699394) has the molecular formula C20H27N5O7S3 and a molecular weight of 545.67 g/mol. Its IUPAC name is [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate.

Molecular Properties

• Compound Name: [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
• PubChem CID: 143699394
• Molecular Formula: C20H27N5O7S3
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.11
• IUPAC Name: [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
• SMILES: CCN(N)C1CN(CCCOC)S(=O)(=O)c2sc(SNC(=O)Oc3ccccc3CON=O)cc21
• InChI: InChI=1S/C20H27N5O7S3/c1-3-25(21)16-12-24(9-6-10-30-2)35(28,29)19-15(16)11-18(33-19)34-22-20(26)32-17-8-5-4-7-14(17)13-31-23-27/h4-5,7-8,11,16H,3,6,9-10,12-13,21H2,1-2H3,(H,22,26)
• InChIKey: DJBSAMANKMIUKD-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 152.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?

The IUPAC name of [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate (CID 143699394) is [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate.

What is the SMILES notation for [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?

The canonical SMILES for [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate is CCN(N)C1CN(CCCOC)S(=O)(=O)c2sc(SNC(=O)Oc3ccccc3CON=O)cc21.

What is the InChIKey of [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?

The InChIKey is DJBSAMANKMIUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O7S3/c1-3-25(21)16-12-24(9-6-10-30-2)35(28,29)19-15(16)11-18(33-19)34-22-20(26)32-17-8-5-4-7-14(17)13-31-23-27/h4-5,7-8,11,16H,3,6,9-10,12-13,21H2,1-2H3,(H,22,26).

What are the key properties of [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate?

[2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate has a molecular weight of 545.67 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrosooxymethyl)phenyl] N-[[4-[amino(ethyl)amino]-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate is sourced from PubChem (CID 143699394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).