4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

C9H14N2O7S3 — CID 91469399

IUPAC4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1c2cc(S(N)(=O)=O)sc2S(=O)(=O)C(O)C1(O)O
InChIInChI=1S/C9H14N2O7S3/c1-2-11-6-4-3-5(21(10,17)18)19-7(4)20(15,16)8(12)9(6,13)14/h3,6,8,11-14H,2H2,1H3,(H2,10,17,18)
InChIKeyYHDVGWKFHIDAKR-UHFFFAOYSA-N
MW358.42 g/mol
LogP-2.17
Rot. Bonds3

About 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 91469399) has the molecular formula C9H14N2O7S3 and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID91469399
Molecular FormulaC9H14N2O7S3
Molecular Weight358.42 g/mol
Exact Mass358.00
IUPAC Name4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1c2cc(S(N)(=O)=O)sc2S(=O)(=O)C(O)C1(O)O
InChIInChI=1S/C9H14N2O7S3/c1-2-11-6-4-3-5(21(10,17)18)19-7(4)20(15,16)8(12)9(6,13)14/h3,6,8,11-14H,2H2,1H3,(H2,10,17,18)
InChIKeyYHDVGWKFHIDAKR-UHFFFAOYSA-N
XLogP-2.17
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-2.17
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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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (CID 91469399) is 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is CCNC1c2cc(S(N)(=O)=O)sc2S(=O)(=O)C(O)C1(O)O.
What is the InChIKey of 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is YHDVGWKFHIDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O7S3/c1-2-11-6-4-3-5(21(10,17)18)19-7(4)20(15,16)8(12)9(6,13)14/h3,6,8,11-14H,2H2,1H3,(H2,10,17,18).
What are the key properties of 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 358.42 g/mol, XLogP of -2.17, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-5,5,6-trihydroxy-7,7-dioxo-4,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 91469399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).