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

C10H16N2O5S3 — CID 67826748

IUPAC4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H16N2O5S3/c11-8-4-6(2-1-3-13)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8,13H,1-4,11H2,(H2,12,16,17)
InChIKeyRWNJTUYEMHPJDP-UHFFFAOYSA-N
MW340.45 g/mol
LogP-0.29
Rot. Bonds4

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

4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67826748) has the molecular formula C10H16N2O5S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67826748
Molecular FormulaC10H16N2O5S3
Molecular Weight340.45 g/mol
Exact Mass340.02
IUPAC Name4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C10H16N2O5S3/c11-8-4-6(2-1-3-13)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8,13H,1-4,11H2,(H2,12,16,17)
InChIKeyRWNJTUYEMHPJDP-UHFFFAOYSA-N
XLogP-0.29
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67826748) is 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is NC1CC(CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is RWNJTUYEMHPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S3/c11-8-4-6(2-1-3-13)19(14,15)10-7(8)5-9(18-10)20(12,16)17/h5-6,8,13H,1-4,11H2,(H2,12,16,17).
What are the key properties of 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 340.45 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-hydroxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67826748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).