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

C11H17N3O7S3 — CID 25174192

IUPAC2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate
SMILESCCN[C@H]1C[C@H](CCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/m0/s1
InChIKeyUGBCNBXMWQAAOR-CBAPKCEASA-N
MW399.47 g/mol
LogP0.19
Rot. Bonds7

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

2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate (PubChem CID 25174192) has the molecular formula C11H17N3O7S3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate
PubChem CID25174192
Molecular FormulaC11H17N3O7S3
Molecular Weight399.47 g/mol
Exact Mass399.02
IUPAC Name2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate
SMILESCCN[C@H]1C[C@H](CCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/m0/s1
InChIKeyUGBCNBXMWQAAOR-CBAPKCEASA-N
XLogP0.19
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate?
The IUPAC name of 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate (CID 25174192) is 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate.
What is the SMILES notation for 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate?
The canonical SMILES for 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate is CCN[C@H]1C[C@H](CCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate?
The InChIKey is UGBCNBXMWQAAOR-CBAPKCEASA-N. The full InChI is InChI=1S/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/m0/s1.
What are the key properties of 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate?
2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate has a molecular weight of 399.47 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]ethyl nitrate is sourced from PubChem (CID 25174192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).