3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate

C12H19N3O7S3 — CID 25134300

IUPAC3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate
SMILESCCN[C@H]1C[C@H](CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/m0/s1
InChIKeyHBAOYBZXIZJLNQ-WPRPVWTQSA-N
MW413.50 g/mol
LogP0.58
Rot. Bonds8

About 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate

3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate (PubChem CID 25134300) has the molecular formula C12H19N3O7S3 and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate.

Molecular Properties

Compound Name3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate
PubChem CID25134300
Molecular FormulaC12H19N3O7S3
Molecular Weight413.50 g/mol
Exact Mass413.04
IUPAC Name3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate
SMILESCCN[C@H]1C[C@H](CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/m0/s1
InChIKeyHBAOYBZXIZJLNQ-WPRPVWTQSA-N
XLogP0.58
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate?
The IUPAC name of 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate (CID 25134300) is 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate.
What is the SMILES notation for 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate?
The canonical SMILES for 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate is CCN[C@H]1C[C@H](CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate?
The InChIKey is HBAOYBZXIZJLNQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/m0/s1.
What are the key properties of 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate?
3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate has a molecular weight of 413.50 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6S)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]propyl nitrate is sourced from PubChem (CID 25134300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).