ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride

C10H17ClN2O4S3 — CID 46878360

IUPACethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride
SMILESCC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.[Cl-]
InChIInChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1
InChIKeyOSRUSFPMRGDLAG-QMGYSKNISA-N
MW360.91 g/mol
LogP-3.41
Rot. Bonds3

About ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride

ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride (PubChem CID 46878360) has the molecular formula C10H17ClN2O4S3 and a molecular weight of 360.91 g/mol. Its IUPAC name is ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride.

Molecular Properties

Compound Nameethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride
PubChem CID46878360
Molecular FormulaC10H17ClN2O4S3
Molecular Weight360.91 g/mol
Exact Mass360.00
IUPAC Nameethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride
SMILESCC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.[Cl-]
InChIInChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1
InChIKeyOSRUSFPMRGDLAG-QMGYSKNISA-N
XLogP-3.41
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 5-3.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride?
The IUPAC name of ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride (CID 46878360) is ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride.
What is the SMILES notation for ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride?
The canonical SMILES for ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride is CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.[Cl-].
What is the InChIKey of ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride?
The InChIKey is OSRUSFPMRGDLAG-QMGYSKNISA-N. The full InChI is InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1.
What are the key properties of ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride?
ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride has a molecular weight of 360.91 g/mol, XLogP of -3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium chloride is sourced from PubChem (CID 46878360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).