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

C20H31N5O13S3 — CID 25064767

IUPAC[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate
SMILESCCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C20H31N5O13S3/c1-3-23(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(28)29/h13,16H,3-12,14H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyMRIHXOQHEGJHHX-INIZCTEOSA-N
MW645.69 g/mol
LogP0.46
Rot. Bonds18

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

[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate (PubChem CID 25064767) has the molecular formula C20H31N5O13S3 and a molecular weight of 645.69 g/mol. Its IUPAC name is [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate
PubChem CID25064767
Molecular FormulaC20H31N5O13S3
Molecular Weight645.69 g/mol
Exact Mass645.11
IUPAC Name[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate
SMILESCCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C20H31N5O13S3/c1-3-23(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(28)29/h13,16H,3-12,14H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyMRIHXOQHEGJHHX-INIZCTEOSA-N
XLogP0.46
TPSA234.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 50.46
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 [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] 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 [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate (CID 25064767) is [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate is CCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.
What is the InChIKey of [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate?
The InChIKey is MRIHXOQHEGJHHX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N5O13S3/c1-3-23(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(28)29/h13,16H,3-12,14H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate?
[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate has a molecular weight of 645.69 g/mol, XLogP of 0.46, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 25064767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).