6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O9S3 — CID 90866714

About 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 90866714) has the molecular formula C10H16N2O9S3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 90866714
• Molecular Formula: C10H16N2O9S3
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.00
• IUPAC Name: 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CC1CC(NC(O)(O)C(O)(O)O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
• InChI: InChI=1S/C10H16N2O9S3/c1-4-2-6(12-9(13,14)10(15,16)17)5-3-7(24(11,20)21)22-8(5)23(4,18)19/h3-4,6,12-17H,2H2,1H3,(H2,11,20,21)
• InChIKey: UDJNYASFLVLOHF-UHFFFAOYSA-N
• XLogP: -3.14
• TPSA: 207.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 90866714) is 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CC1CC(NC(O)(O)C(O)(O)O)c2cc(S(N)(=O)=O)sc2S1(=O)=O.

What is the InChIKey of 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is UDJNYASFLVLOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O9S3/c1-4-2-6(12-9(13,14)10(15,16)17)5-3-7(24(11,20)21)22-8(5)23(4,18)19/h3-4,6,12-17H,2H2,1H3,(H2,11,20,21).

What are the key properties of 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 404.44 g/mol, XLogP of -3.14, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7,7-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 90866714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).