7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C11H18N2O10S3 — CID 90899109

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

7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 90899109) has the molecular formula C11H18N2O10S3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 90899109
• Molecular Formula: C11H18N2O10S3
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.01
• IUPAC Name: 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CC(O)(O)O)CC2NCC(O)(O)O
• InChI: InChI=1S/C11H18N2O10S3/c12-26(22,23)8-2-6-7(13-4-11(17,18)19)1-5(3-10(14,15)16)25(20,21)9(6)24-8/h2,5,7,13-19H,1,3-4H2,(H2,12,22,23)
• InChIKey: CCPLWYCMUDEJCL-UHFFFAOYSA-N
• XLogP: -3.78
• TPSA: 227.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 90899109) is 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

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

The canonical SMILES for 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CC(O)(O)O)CC2NCC(O)(O)O.

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

The InChIKey is CCPLWYCMUDEJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O10S3/c12-26(22,23)8-2-6-7(13-4-11(17,18)19)1-5(3-10(14,15)16)25(20,21)9(6)24-8/h2,5,7,13-19H,1,3-4H2,(H2,12,22,23).

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

7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 434.47 g/mol, XLogP of -3.78, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dioxo-6-(2,2,2-trihydroxyethyl)-4-(2,2,2-trihydroxyethylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 90899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).