[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate

C18H26N4O12S3 — CID 25064979

IUPAC[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate
SMILESCCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C18H26N4O12S3/c1-3-20(16(24)7-5-9-34-22(27)28)14-10-12(2)36(29,30)18-13(14)11-17(35-18)37(31,32)19-15(23)6-4-8-33-21(25)26/h11-12,14H,3-10H2,1-2H3,(H,19,23)/t12?,14-/m0/s1
InChIKeyGEMXAQRKRBBMAF-PYMCNQPYSA-N
MW586.62 g/mol
LogP0.99
Rot. Bonds14

About [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate

[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate (PubChem CID 25064979) has the molecular formula C18H26N4O12S3 and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate
PubChem CID25064979
Molecular FormulaC18H26N4O12S3
Molecular Weight586.62 g/mol
Exact Mass586.07
IUPAC Name[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate
SMILESCCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21
InChIInChI=1S/C18H26N4O12S3/c1-3-20(16(24)7-5-9-34-22(27)28)14-10-12(2)36(29,30)18-13(14)11-17(35-18)37(31,32)19-15(23)6-4-8-33-21(25)26/h11-12,14H,3-10H2,1-2H3,(H,19,23)/t12?,14-/m0/s1
InChIKeyGEMXAQRKRBBMAF-PYMCNQPYSA-N
XLogP0.99
TPSA222.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate (CID 25064979) is [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate is CCN(C(=O)CCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.
What is the InChIKey of [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate?
The InChIKey is GEMXAQRKRBBMAF-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H26N4O12S3/c1-3-20(16(24)7-5-9-34-22(27)28)14-10-12(2)36(29,30)18-13(14)11-17(35-18)37(31,32)19-15(23)6-4-8-33-21(25)26/h11-12,14H,3-10H2,1-2H3,(H,19,23)/t12?,14-/m0/s1.
What are the key properties of [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate?
[4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate has a molecular weight of 586.62 g/mol, XLogP of 0.99, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[(4S)-6-methyl-2-(4-nitrooxybutanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 25064979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).