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

C26H43N5O15S3 — CID 25064977

IUPAC6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C26H43N5O15S3/c1-3-29(26(33)44-16-9-5-7-11-18-46-31(36)37)22-20-28(13-12-14-42-2)49(40,41)24-21(22)19-23(47-24)48(38,39)27-25(32)43-15-8-4-6-10-17-45-30(34)35/h19,22H,3-18,20H2,1-2H3,(H,27,32)/t22-/m0/s1
InChIKeyUGUCOYVOHNELFZ-QFIPXVFZSA-N
MW761.85 g/mol
LogP3.24
Rot. Bonds24

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

6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 25064977) has the molecular formula C26H43N5O15S3 and a molecular weight of 761.85 g/mol. Its IUPAC name is 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID25064977
Molecular FormulaC26H43N5O15S3
Molecular Weight761.85 g/mol
Exact Mass761.19
IUPAC Name6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C26H43N5O15S3/c1-3-29(26(33)44-16-9-5-7-11-18-46-31(36)37)22-20-28(13-12-14-42-2)49(40,41)24-21(22)19-23(47-24)48(38,39)27-25(32)43-15-8-4-6-10-17-45-30(34)35/h19,22H,3-18,20H2,1-2H3,(H,27,32)/t22-/m0/s1
InChIKeyUGUCOYVOHNELFZ-QFIPXVFZSA-N
XLogP3.24
TPSA253.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.85
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-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 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 25064977) is 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.
What is the SMILES notation for 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is CCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is UGUCOYVOHNELFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H43N5O15S3/c1-3-29(26(33)44-16-9-5-7-11-18-46-31(36)37)22-20-28(13-12-14-42-2)49(40,41)24-21(22)19-23(47-24)48(38,39)27-25(32)43-15-8-4-6-10-17-45-30(34)35/h19,22H,3-18,20H2,1-2H3,(H,27,32)/t22-/m0/s1.
What are the key properties of 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 761.85 g/mol, XLogP of 3.24, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 25064977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).