5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide

C11H18N2O4S3 — CID 123446376

IUPAC5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(C)S(=O)(=O)C2=C1CC=C(S(N)(=O)=O)S2
InChIInChI=1S/C11H18N2O4S3/c1-3-13-9-6-7(2)19(14,15)11-8(9)4-5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
InChIKeyYFOVRHHVMDYBBE-UHFFFAOYSA-N
MW338.48 g/mol
LogP0.65
Rot. Bonds3

About 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide

5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide (PubChem CID 123446376) has the molecular formula C11H18N2O4S3 and a molecular weight of 338.48 g/mol. Its IUPAC name is 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide
PubChem CID123446376
Molecular FormulaC11H18N2O4S3
Molecular Weight338.48 g/mol
Exact Mass338.04
IUPAC Name5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(C)S(=O)(=O)C2=C1CC=C(S(N)(=O)=O)S2
InChIInChI=1S/C11H18N2O4S3/c1-3-13-9-6-7(2)19(14,15)11-8(9)4-5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
InChIKeyYFOVRHHVMDYBBE-UHFFFAOYSA-N
XLogP0.65
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide with MolForge

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Related Compounds

(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 68990769
(4S,6S)-4-(ethylamino)-6-methyl-1,1-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 69713443
4-(ethylamino)-6-methyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 78183457
4-(ethylamino)-N,6-dimethyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 90806174
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-sulfonamide
CID 91973858
4-(Ethylamino)-1,1,6-trimethyl-7,7-dioxo-1-propyl-3,4,5,6-tetrahydrothieno[2,3-b]thiopyran-2-sulfonamide
CID 123660742
N-(7-methyl-8-oxo-2-sulfamoyl-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-5-yl)acetamide
CID 144236494
1-[[(2S,4S)-4-(ethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 148226261
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 444828
(4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 444830
7,7-dioxo-4-(propan-2-ylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 9818759

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide (CID 123446376) is 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(C)S(=O)(=O)C2=C1CC=C(S(N)(=O)=O)S2.
What is the InChIKey of 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is YFOVRHHVMDYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S3/c1-3-13-9-6-7(2)19(14,15)11-8(9)4-5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17).
What are the key properties of 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide?
5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 338.48 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-7-methyl-8,8-dioxo-4,5,6,7-tetrahydrothiopyrano[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 123446376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).