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

C14H21N3O9S3 — CID 59231718

IUPAC3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate
SMILESCCN(C(=O)OCCCO[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H21N3O9S3/c1-3-16(14(18)25-5-4-6-26-17(19)20)11-7-9(2)28(21,22)13-10(11)8-12(27-13)29(15,23)24/h8-9,11H,3-7H2,1-2H3,(H2,15,23,24)
InChIKeyWMNLMYBKRKWSIH-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.06
Rot. Bonds8

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

3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate (PubChem CID 59231718) has the molecular formula C14H21N3O9S3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate.

Molecular Properties

Compound Name3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate
PubChem CID59231718
Molecular FormulaC14H21N3O9S3
Molecular Weight471.54 g/mol
Exact Mass471.04
IUPAC Name3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate
SMILESCCN(C(=O)OCCCO[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H21N3O9S3/c1-3-16(14(18)25-5-4-6-26-17(19)20)11-7-9(2)28(21,22)13-10(11)8-12(27-13)29(15,23)24/h8-9,11H,3-7H2,1-2H3,(H2,15,23,24)
InChIKeyWMNLMYBKRKWSIH-UHFFFAOYSA-N
XLogP1.06
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate?
The IUPAC name of 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate (CID 59231718) is 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate.
What is the SMILES notation for 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate?
The canonical SMILES for 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate is CCN(C(=O)OCCCO[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate?
The InChIKey is WMNLMYBKRKWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O9S3/c1-3-16(14(18)25-5-4-6-26-17(19)20)11-7-9(2)28(21,22)13-10(11)8-12(27-13)29(15,23)24/h8-9,11H,3-7H2,1-2H3,(H2,15,23,24).
What are the key properties of 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate?
3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate has a molecular weight of 471.54 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate is sourced from PubChem (CID 59231718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).