6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

C24H38N4O14S3 — CID 25065183

IUPAC6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C24H38N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyZMUPPEIDTJFDNH-IJHRGXPZSA-N
MW702.78 g/mol
LogP3.77
Rot. Bonds20

About 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 25065183) has the molecular formula C24H38N4O14S3 and a molecular weight of 702.78 g/mol. Its IUPAC name is 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Name6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID25065183
Molecular FormulaC24H38N4O14S3
Molecular Weight702.78 g/mol
Exact Mass702.15
IUPAC Name6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C24H38N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1
InChIKeyZMUPPEIDTJFDNH-IJHRGXPZSA-N
XLogP3.77
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 25065183) is 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OCCCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is ZMUPPEIDTJFDNH-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H38N4O14S3/c1-3-26(24(30)40-13-9-5-7-11-15-42-28(33)34)20-16-18(2)44(35,36)22-19(20)17-21(43-22)45(37,38)25-23(29)39-12-8-4-6-10-14-41-27(31)32/h17-18,20H,3-16H2,1-2H3,(H,25,29)/t18?,20-/m0/s1.
What are the key properties of 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 702.78 g/mol, XLogP of 3.77, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 25065183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).