1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

C11H20N2O9S3 — CID 90742842

IUPAC1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CC)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O9S3/c1-3-7-8(13-4-11(16,17)18)10(14,15)5-24(19,20)9(7)23-6(2)25(12,21)22/h8,13-18H,2-5H2,1H3,(H2,12,21,22)
InChIKeyIKOCVLDORJEVAY-UHFFFAOYSA-N
MW420.49 g/mol
LogP-3.20
Rot. Bonds7

About 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide

1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (PubChem CID 90742842) has the molecular formula C11H20N2O9S3 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.

Molecular Properties

Compound Name1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
PubChem CID90742842
Molecular FormulaC11H20N2O9S3
Molecular Weight420.49 g/mol
Exact Mass420.03
IUPAC Name1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
SMILESC=C(SC1=C(CC)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O
InChIInChI=1S/C11H20N2O9S3/c1-3-7-8(13-4-11(16,17)18)10(14,15)5-24(19,20)9(7)23-6(2)25(12,21)22/h8,13-18H,2-5H2,1H3,(H2,12,21,22)
InChIKeyIKOCVLDORJEVAY-UHFFFAOYSA-N
XLogP-3.20
TPSA207.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.49
LogP ≤ 5-3.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
1-[[5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91081882
2-[3,3-Dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
CID 91114441
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851
1-[[3,3-Dihydroxy-5-methyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91439864
1-[[2,5-dimethyl-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91500251

Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The IUPAC name of 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide (CID 90742842) is 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide.
What is the SMILES notation for 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The canonical SMILES for 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is C=C(SC1=C(CC)C(NCC(O)(O)O)C(O)(O)CS1(=O)=O)S(N)(=O)=O.
What is the InChIKey of 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
The InChIKey is IKOCVLDORJEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O9S3/c1-3-7-8(13-4-11(16,17)18)10(14,15)5-24(19,20)9(7)23-6(2)25(12,21)22/h8,13-18H,2-5H2,1H3,(H2,12,21,22).
What are the key properties of 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide?
1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of -3.20, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-ethyl-3,3-dihydroxy-1,1-dioxo-4-(2,2,2-trihydroxyethylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide is sourced from PubChem (CID 90742842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).