[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate

C17H28N4O9S3 — CID 25065383

IUPAC[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H28N4O9S3/c1-3-18-14-12-20(8-6-9-29-2)33(27,28)17-13(14)11-16(31-17)32(25,26)19-15(22)7-4-5-10-30-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyVLZUSELEFFGFHC-AWEZNQCLSA-N
MW528.63 g/mol
LogP0.62
Rot. Bonds14

About [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate

[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate (PubChem CID 25065383) has the molecular formula C17H28N4O9S3 and a molecular weight of 528.63 g/mol. Its IUPAC name is [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate
PubChem CID25065383
Molecular FormulaC17H28N4O9S3
Molecular Weight528.63 g/mol
Exact Mass528.10
IUPAC Name[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C17H28N4O9S3/c1-3-18-14-12-20(8-6-9-29-2)33(27,28)17-13(14)11-16(31-17)32(25,26)19-15(22)7-4-5-10-30-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyVLZUSELEFFGFHC-AWEZNQCLSA-N
XLogP0.62
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate (CID 25065383) is [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCO[N+](=O)[O-])cc21.
What is the InChIKey of [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate?
The InChIKey is VLZUSELEFFGFHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O9S3/c1-3-18-14-12-20(8-6-9-29-2)33(27,28)17-13(14)11-16(31-17)32(25,26)19-15(22)7-4-5-10-30-21(23)24/h11,14,18H,3-10,12H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate?
[5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate has a molecular weight of 528.63 g/mol, XLogP of 0.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentyl] nitrate is sourced from PubChem (CID 25065383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).