6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C12H21N3O7S3 — CID 89208751

IUPAC6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCON(O)O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H21N3O7S3/c1-2-4-14-10-6-8(3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14,16-17H,2-6H2,1H3,(H2,13,20,21)
InChIKeyWXVFVVKQUMARJV-UHFFFAOYSA-N
MW415.52 g/mol
LogP0.38
Rot. Bonds8

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

6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 89208751) has the molecular formula C12H21N3O7S3 and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID89208751
Molecular FormulaC12H21N3O7S3
Molecular Weight415.52 g/mol
Exact Mass415.05
IUPAC Name6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCON(O)O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H21N3O7S3/c1-2-4-14-10-6-8(3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14,16-17H,2-6H2,1H3,(H2,13,20,21)
InChIKeyWXVFVVKQUMARJV-UHFFFAOYSA-N
XLogP0.38
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 89208751) is 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(CCON(O)O)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is WXVFVVKQUMARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O7S3/c1-2-4-14-10-6-8(3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14,16-17H,2-6H2,1H3,(H2,13,20,21).
What are the key properties of 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dihydroxyamino)oxyethyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 89208751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).