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

C14H22N4O9S3 — CID 25065581

IUPAC[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CO[N+](=O)[O-])cc21
InChIInChI=1S/C14H22N4O9S3/c1-3-15-11-8-17(5-4-6-26-2)30(24,25)14-10(11)7-13(28-14)29(22,23)16-12(19)9-27-18(20)21/h7,11,15H,3-6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyJURSQXUEQQPWOO-NSHDSACASA-N
MW486.55 g/mol
LogP-0.55
Rot. Bonds11

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

[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate (PubChem CID 25065581) has the molecular formula C14H22N4O9S3 and a molecular weight of 486.55 g/mol. Its IUPAC name is [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate
PubChem CID25065581
Molecular FormulaC14H22N4O9S3
Molecular Weight486.55 g/mol
Exact Mass486.05
IUPAC Name[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CO[N+](=O)[O-])cc21
InChIInChI=1S/C14H22N4O9S3/c1-3-15-11-8-17(5-4-6-26-2)30(24,25)14-10(11)7-13(28-14)29(22,23)16-12(19)9-27-18(20)21/h7,11,15H,3-6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeyJURSQXUEQQPWOO-NSHDSACASA-N
XLogP-0.55
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 5-0.55
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 [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate?
The IUPAC name of [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate (CID 25065581) is [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate.
What is the SMILES notation for [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate?
The canonical SMILES for [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CO[N+](=O)[O-])cc21.
What is the InChIKey of [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate?
The InChIKey is JURSQXUEQQPWOO-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O9S3/c1-3-15-11-8-17(5-4-6-26-2)30(24,25)14-10(11)7-13(28-14)29(22,23)16-12(19)9-27-18(20)21/h7,11,15H,3-6,8-9H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate?
[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate has a molecular weight of 486.55 g/mol, XLogP of -0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl] nitrate is sourced from PubChem (CID 25065581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).