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

C9H16N2O7S3 — CID 90951011

IUPAC7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNS(=O)(=O)C1CC2=C(S1)S(=O)(=O)CCC2NCC(O)(O)O
InChIInChI=1S/C9H16N2O7S3/c10-21(17,18)7-3-5-6(11-4-9(12,13)14)1-2-20(15,16)8(5)19-7/h6-7,11-14H,1-4H2,(H2,10,17,18)
InChIKeyXTPZKWAXAMRZIW-UHFFFAOYSA-N
MW360.44 g/mol
LogP-2.64
Rot. Bonds4

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

7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 90951011) has the molecular formula C9H16N2O7S3 and a molecular weight of 360.44 g/mol. Its IUPAC name is 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID90951011
Molecular FormulaC9H16N2O7S3
Molecular Weight360.44 g/mol
Exact Mass360.01
IUPAC Name7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNS(=O)(=O)C1CC2=C(S1)S(=O)(=O)CCC2NCC(O)(O)O
InChIInChI=1S/C9H16N2O7S3/c10-21(17,18)7-3-5-6(11-4-9(12,13)14)1-2-20(15,16)8(5)19-7/h6-7,11-14H,1-4H2,(H2,10,17,18)
InChIKeyXTPZKWAXAMRZIW-UHFFFAOYSA-N
XLogP-2.64
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-(1,1,2,2,2-Pentahydroxyethylamino)-3-(2-sulfamoyl-2,3-dihydrothiophen-4-yl)propane-1-sulfinic acid
CID 90831178
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851
1-[[4-(1,1-dihydroxyethylamino)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91344559
1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91500251
(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 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 90951011) is 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide is NS(=O)(=O)C1CC2=C(S1)S(=O)(=O)CCC2NCC(O)(O)O.
What is the InChIKey of 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is XTPZKWAXAMRZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7S3/c10-21(17,18)7-3-5-6(11-4-9(12,13)14)1-2-20(15,16)8(5)19-7/h6-7,11-14H,1-4H2,(H2,10,17,18).
What are the key properties of 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of -2.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4,5,6-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 90951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).