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

C22H34N4O12S3 — CID 25064980

IUPAC[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate
SMILESCCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C22H34N4O12S3/c1-3-24(20(28)11-7-5-9-13-38-26(31)32)18-14-16(2)40(33,34)22-17(18)15-21(39-22)41(35,36)23-19(27)10-6-4-8-12-37-25(29)30/h15-16,18H,3-14H2,1-2H3,(H,23,27)/t16?,18-/m0/s1
InChIKeyKFDNEGYPKJUKOS-DAFXYXGESA-N
MW642.73 g/mol
LogP2.55
Rot. Bonds18

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

[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate (PubChem CID 25064980) has the molecular formula C22H34N4O12S3 and a molecular weight of 642.73 g/mol. Its IUPAC name is [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate.

Molecular Properties

Compound Name[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate
PubChem CID25064980
Molecular FormulaC22H34N4O12S3
Molecular Weight642.73 g/mol
Exact Mass642.13
IUPAC Name[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate
SMILESCCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C22H34N4O12S3/c1-3-24(20(28)11-7-5-9-13-38-26(31)32)18-14-16(2)40(33,34)22-17(18)15-21(39-22)41(35,36)23-19(27)10-6-4-8-12-37-25(29)30/h15-16,18H,3-14H2,1-2H3,(H,23,27)/t16?,18-/m0/s1
InChIKeyKFDNEGYPKJUKOS-DAFXYXGESA-N
XLogP2.55
TPSA222.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 52.55
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 [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate?
The IUPAC name of [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate (CID 25064980) is [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate.
What is the SMILES notation for [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate?
The canonical SMILES for [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate is CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate?
The InChIKey is KFDNEGYPKJUKOS-DAFXYXGESA-N. The full InChI is InChI=1S/C22H34N4O12S3/c1-3-24(20(28)11-7-5-9-13-38-26(31)32)18-14-16(2)40(33,34)22-17(18)15-21(39-22)41(35,36)23-19(27)10-6-4-8-12-37-25(29)30/h15-16,18H,3-14H2,1-2H3,(H,23,27)/t16?,18-/m0/s1.
What are the key properties of [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate?
[6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate has a molecular weight of 642.73 g/mol, XLogP of 2.55, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[ethyl-[(4S)-6-methyl-2-(6-nitrooxyhexanoylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-6-oxohexyl] nitrate is sourced from PubChem (CID 25064980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).