2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate

C16H26N4O9S4 — CID 25067251

IUPAC2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate
SMILESCCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N4O9S4/c1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t13-/m0/s1
InChIKeyOUGKYIFTHVKSNE-ZDUSSCGKSA-N
MW546.67 g/mol
LogP0.27
Rot. Bonds13

About 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate

2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate (PubChem CID 25067251) has the molecular formula C16H26N4O9S4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate.

Molecular Properties

Compound Name2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate
PubChem CID25067251
Molecular FormulaC16H26N4O9S4
Molecular Weight546.67 g/mol
Exact Mass546.06
IUPAC Name2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate
SMILESCCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C16H26N4O9S4/c1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t13-/m0/s1
InChIKeyOUGKYIFTHVKSNE-ZDUSSCGKSA-N
XLogP0.27
TPSA179.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 50.27
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate?
The IUPAC name of 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate (CID 25067251) is 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate.
What is the SMILES notation for 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate?
The canonical SMILES for 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate is CCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate?
The InChIKey is OUGKYIFTHVKSNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O9S4/c1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t13-/m0/s1.
What are the key properties of 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate?
2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate has a molecular weight of 546.67 g/mol, XLogP of 0.27, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate is sourced from PubChem (CID 25067251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).