3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate

C11H18N4O7S3 — CID 24970303

IUPAC3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate
SMILESCCN[C@H]1CN(CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H18N4O7S3/c1-2-13-9-7-14(4-3-5-22-15(16)17)25(20,21)11-8(9)6-10(23-11)24(12,18)19/h6,9,13H,2-5,7H2,1H3,(H2,12,18,19)/t9-/m0/s1
InChIKeyJUPWVANFVGSJNG-VIFPVBQESA-N
MW414.49 g/mol
LogP-0.35
Rot. Bonds8

About 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate

3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate (PubChem CID 24970303) has the molecular formula C11H18N4O7S3 and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate.

Molecular Properties

Compound Name3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate
PubChem CID24970303
Molecular FormulaC11H18N4O7S3
Molecular Weight414.49 g/mol
Exact Mass414.03
IUPAC Name3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate
SMILESCCN[C@H]1CN(CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C11H18N4O7S3/c1-2-13-9-7-14(4-3-5-22-15(16)17)25(20,21)11-8(9)6-10(23-11)24(12,18)19/h6,9,13H,2-5,7H2,1H3,(H2,12,18,19)/t9-/m0/s1
InChIKeyJUPWVANFVGSJNG-VIFPVBQESA-N
XLogP-0.35
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 5-0.35
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-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate?
The IUPAC name of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate (CID 24970303) is 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate.
What is the SMILES notation for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate?
The canonical SMILES for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate is CCN[C@H]1CN(CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate?
The InChIKey is JUPWVANFVGSJNG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O7S3/c1-2-13-9-7-14(4-3-5-22-15(16)17)25(20,21)11-8(9)6-10(23-11)24(12,18)19/h6,9,13H,2-5,7H2,1H3,(H2,12,18,19)/t9-/m0/s1.
What are the key properties of 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate?
3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate has a molecular weight of 414.49 g/mol, XLogP of -0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(ethylamino)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-2-yl]propyl nitrate is sourced from PubChem (CID 24970303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).