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

C17H28N4O10S3 — CID 25067247

IUPAC4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H28N4O10S3/c1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t14-/m0/s1
InChIKeyKIDWXYZTBUEIPW-AWEZNQCLSA-N
MW544.63 g/mol
LogP0.92
Rot. Bonds13

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

4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 25067247) has the molecular formula C17H28N4O10S3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 4-nitrooxybutyl 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 Name4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID25067247
Molecular FormulaC17H28N4O10S3
Molecular Weight544.63 g/mol
Exact Mass544.10
IUPAC Name4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C17H28N4O10S3/c1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t14-/m0/s1
InChIKeyKIDWXYZTBUEIPW-AWEZNQCLSA-N
XLogP0.92
TPSA188.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 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 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 25067247) is 4-nitrooxybutyl 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 4-nitrooxybutyl 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 4-nitrooxybutyl 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)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-nitrooxybutyl 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 KIDWXYZTBUEIPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O10S3/c1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t14-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
4-nitrooxybutyl 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 544.63 g/mol, XLogP of 0.92, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 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 25067247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).