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

C16H26N4O9S3 — CID 25065384

IUPAC[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C16H26N4O9S3/c1-3-17-13-11-19(7-5-8-28-2)32(26,27)16-12(13)10-15(30-16)31(24,25)18-14(21)6-4-9-29-20(22)23/h10,13,17H,3-9,11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMIKZVDSYRUVTCH-ZDUSSCGKSA-N
MW514.60 g/mol
LogP0.23
Rot. Bonds13

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

[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate (PubChem CID 25065384) has the molecular formula C16H26N4O9S3 and a molecular weight of 514.60 g/mol. Its IUPAC name is [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate
PubChem CID25065384
Molecular FormulaC16H26N4O9S3
Molecular Weight514.60 g/mol
Exact Mass514.09
IUPAC Name[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C16H26N4O9S3/c1-3-17-13-11-19(7-5-8-28-2)32(26,27)16-12(13)10-15(30-16)31(24,25)18-14(21)6-4-9-29-20(22)23/h10,13,17H,3-9,11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMIKZVDSYRUVTCH-ZDUSSCGKSA-N
XLogP0.23
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 50.23
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 [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate (CID 25065384) is [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.
What is the InChIKey of [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate?
The InChIKey is MIKZVDSYRUVTCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O9S3/c1-3-17-13-11-19(7-5-8-28-2)32(26,27)16-12(13)10-15(30-16)31(24,25)18-14(21)6-4-9-29-20(22)23/h10,13,17H,3-9,11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate?
[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate has a molecular weight of 514.60 g/mol, XLogP of 0.23, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-4-oxobutyl] nitrate is sourced from PubChem (CID 25065384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).