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

C24H39N5O13S3 — CID 25064768

IUPAC[6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate
SMILESCCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C24H39N5O13S3/c1-3-27(22(31)12-7-5-9-16-42-29(34)35)20-18-26(13-10-14-40-2)45(38,39)24-19(20)17-23(43-24)44(36,37)25-21(30)11-6-4-8-15-41-28(32)33/h17,20H,3-16,18H2,1-2H3,(H,25,30)/t20-/m0/s1
InChIKeyHYCXKDKKIFWVQN-FQEVSTJZSA-N
MW701.80 g/mol
LogP2.02
Rot. Bonds22

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

[6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate (PubChem CID 25064768) has the molecular formula C24H39N5O13S3 and a molecular weight of 701.80 g/mol. Its IUPAC name is [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate.

Molecular Properties

Compound Name[6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate
PubChem CID25064768
Molecular FormulaC24H39N5O13S3
Molecular Weight701.80 g/mol
Exact Mass701.17
IUPAC Name[6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate
SMILESCCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C24H39N5O13S3/c1-3-27(22(31)12-7-5-9-16-42-29(34)35)20-18-26(13-10-14-40-2)45(38,39)24-19(20)17-23(43-24)44(36,37)25-21(30)11-6-4-8-15-41-28(32)33/h17,20H,3-16,18H2,1-2H3,(H,25,30)/t20-/m0/s1
InChIKeyHYCXKDKKIFWVQN-FQEVSTJZSA-N
XLogP2.02
TPSA234.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] 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 [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate?
The IUPAC name of [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate (CID 25064768) is [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate.
What is the SMILES notation for [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate?
The canonical SMILES for [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate is CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate?
The InChIKey is HYCXKDKKIFWVQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39N5O13S3/c1-3-27(22(31)12-7-5-9-16-42-29(34)35)20-18-26(13-10-14-40-2)45(38,39)24-19(20)17-23(43-24)44(36,37)25-21(30)11-6-4-8-15-41-28(32)33/h17,20H,3-16,18H2,1-2H3,(H,25,30)/t20-/m0/s1.
What are the key properties of [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate?
[6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate has a molecular weight of 701.80 g/mol, XLogP of 2.02, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-6-oxohexyl] nitrate is sourced from PubChem (CID 25064768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).