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

C22H35N5O15S3 — CID 25064770

IUPAC4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-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(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C22H35N5O15S3/c1-3-25(22(29)40-12-5-7-14-42-27(32)33)18-16-24(9-8-10-38-2)45(36,37)20-17(18)15-19(43-20)44(34,35)23-21(28)39-11-4-6-13-41-26(30)31/h15,18H,3-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyFJTRNTQYBFQBFN-SFHVURJKSA-N
MW705.74 g/mol
LogP1.68
Rot. Bonds20

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

4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 25064770) has the molecular formula C22H35N5O15S3 and a molecular weight of 705.74 g/mol. Its IUPAC name is 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID25064770
Molecular FormulaC22H35N5O15S3
Molecular Weight705.74 g/mol
Exact Mass705.13
IUPAC Name4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-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(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C22H35N5O15S3/c1-3-25(22(29)40-12-5-7-14-42-27(32)33)18-16-24(9-8-10-38-2)45(36,37)20-17(18)15-19(43-20)44(34,35)23-21(28)39-11-4-6-13-41-26(30)31/h15,18H,3-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyFJTRNTQYBFQBFN-SFHVURJKSA-N
XLogP1.68
TPSA253.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 25064770) is 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-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)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-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(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is FJTRNTQYBFQBFN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N5O15S3/c1-3-25(22(29)40-12-5-7-14-42-27(32)33)18-16-24(9-8-10-38-2)45(36,37)20-17(18)15-19(43-20)44(34,35)23-21(28)39-11-4-6-13-41-26(30)31/h15,18H,3-14,16H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 705.74 g/mol, XLogP of 1.68, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 25064770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).