2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

C16H25N5O13S3 — CID 25064356

IUPAC2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H25N5O13S3/c1-3-19(16(22)32-9-11(34-21(25)26)10-33-20(23)24)13-8-18(5-4-6-31-2)37(29,30)15-12(13)7-14(35-15)36(17,27)28/h7,11,13H,3-6,8-10H2,1-2H3,(H2,17,27,28)/t11?,13-/m0/s1
InChIKeyWIZSDLRVHXDZBB-YUZLPWPTSA-N
MW591.60 g/mol
LogP-0.28
Rot. Bonds14

About 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 25064356) has the molecular formula C16H25N5O13S3 and a molecular weight of 591.60 g/mol. Its IUPAC name is 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID25064356
Molecular FormulaC16H25N5O13S3
Molecular Weight591.60 g/mol
Exact Mass591.06
IUPAC Name2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H25N5O13S3/c1-3-19(16(22)32-9-11(34-21(25)26)10-33-20(23)24)13-8-18(5-4-6-31-2)37(29,30)15-12(13)7-14(35-15)36(17,27)28/h7,11,13H,3-6,8-10H2,1-2H3,(H2,17,27,28)/t11?,13-/m0/s1
InChIKeyWIZSDLRVHXDZBB-YUZLPWPTSA-N
XLogP-0.28
TPSA241.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 25064356) is 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.
What is the SMILES notation for 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is WIZSDLRVHXDZBB-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H25N5O13S3/c1-3-19(16(22)32-9-11(34-21(25)26)10-33-20(23)24)13-8-18(5-4-6-31-2)37(29,30)15-12(13)7-14(35-15)36(17,27)28/h7,11,13H,3-6,8-10H2,1-2H3,(H2,17,27,28)/t11?,13-/m0/s1.
What are the key properties of 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 591.60 g/mol, XLogP of -0.28, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 25064356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).