[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

C20H26N4O10S3 — CID 25065381

IUPAC[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21
InChIInChI=1S/C20H26N4O10S3/c1-3-21-17-12-23(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(28,29)22-20(25)34-15-7-4-6-14(10-15)13-33-24(26)27/h4,6-7,10-11,17,21H,3,5,8-9,12-13H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyXVOLZFQZKJITKN-KRWDZBQOSA-N
MW578.65 g/mol
LogP1.63
Rot. Bonds12

About [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (PubChem CID 25065381) has the molecular formula C20H26N4O10S3 and a molecular weight of 578.65 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
PubChem CID25065381
Molecular FormulaC20H26N4O10S3
Molecular Weight578.65 g/mol
Exact Mass578.08
IUPAC Name[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21
InChIInChI=1S/C20H26N4O10S3/c1-3-21-17-12-23(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(28,29)22-20(25)34-15-7-4-6-14(10-15)13-33-24(26)27/h4,6-7,10-11,17,21H,3,5,8-9,12-13H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyXVOLZFQZKJITKN-KRWDZBQOSA-N
XLogP1.63
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (CID 25065381) is [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc21.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The InChIKey is XVOLZFQZKJITKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O10S3/c1-3-21-17-12-23(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(28,29)22-20(25)34-15-7-4-6-14(10-15)13-33-24(26)27/h4,6-7,10-11,17,21H,3,5,8-9,12-13H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
[3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate has a molecular weight of 578.65 g/mol, XLogP of 1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is sourced from PubChem (CID 25065381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).