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

C10H15N3O7S3 — CID 68875681

IUPAC[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate
SMILESCCN[C@H]1C[C@H](CO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/m1/s1
InChIKeyCVFNQWBSLVTVPD-SVRRBLITSA-N
MW385.45 g/mol
LogP-0.20
Rot. Bonds6

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

[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate (PubChem CID 68875681) has the molecular formula C10H15N3O7S3 and a molecular weight of 385.45 g/mol. Its IUPAC name is [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate.

Molecular Properties

Compound Name[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate
PubChem CID68875681
Molecular FormulaC10H15N3O7S3
Molecular Weight385.45 g/mol
Exact Mass385.01
IUPAC Name[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate
SMILESCCN[C@H]1C[C@H](CO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/m1/s1
InChIKeyCVFNQWBSLVTVPD-SVRRBLITSA-N
XLogP-0.20
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 5-0.20
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 [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate?
The IUPAC name of [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate (CID 68875681) is [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate.
What is the SMILES notation for [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate?
The canonical SMILES for [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate is CCN[C@H]1C[C@H](CO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate?
The InChIKey is CVFNQWBSLVTVPD-SVRRBLITSA-N. The full InChI is InChI=1S/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/m1/s1.
What are the key properties of [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate?
[(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate has a molecular weight of 385.45 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-4-(ethylamino)-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl]methyl nitrate is sourced from PubChem (CID 68875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).