N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide

C19H21N3O6S4 — CID 12050361

IUPACN-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide
SMILESCCN(C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C19H21N3O6S4/c1-3-22(32(27,28)16-8-4-6-13-7-5-9-21-18(13)16)15-10-12(2)30(23,24)19-14(15)11-17(29-19)31(20,25)26/h4-9,11-12,15H,3,10H2,1-2H3,(H2,20,25,26)
InChIKeyGYXSDLUXZZGBMY-UHFFFAOYSA-N
MW515.66 g/mol
LogP2.26
Rot. Bonds5

About N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide

N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide (PubChem CID 12050361) has the molecular formula C19H21N3O6S4 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide
PubChem CID12050361
Molecular FormulaC19H21N3O6S4
Molecular Weight515.66 g/mol
Exact Mass515.03
IUPAC NameN-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide
SMILESCCN(C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C19H21N3O6S4/c1-3-22(32(27,28)16-8-4-6-13-7-5-9-21-18(13)16)15-10-12(2)30(23,24)19-14(15)11-17(29-19)31(20,25)26/h4-9,11-12,15H,3,10H2,1-2H3,(H2,20,25,26)
InChIKeyGYXSDLUXZZGBMY-UHFFFAOYSA-N
XLogP2.26
TPSA144.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide?
The IUPAC name of N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide (CID 12050361) is N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide.
What is the SMILES notation for N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide?
The canonical SMILES for N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide is CCN(C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide?
The InChIKey is GYXSDLUXZZGBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S4/c1-3-22(32(27,28)16-8-4-6-13-7-5-9-21-18(13)16)15-10-12(2)30(23,24)19-14(15)11-17(29-19)31(20,25)26/h4-9,11-12,15H,3,10H2,1-2H3,(H2,20,25,26).
What are the key properties of N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide?
N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide has a molecular weight of 515.66 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)quinoline-8-sulfonamide is sourced from PubChem (CID 12050361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).