4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O3S3 — CID 19894286

IUPAC4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNS(=O)(=O)c1cc2c(s1)SCCC2NCCCO
InChIInChI=1S/C10H16N2O3S3/c11-18(14,15)9-6-7-8(12-3-1-4-13)2-5-16-10(7)17-9/h6,8,12-13H,1-5H2,(H2,11,14,15)
InChIKeyVHYBDRIKXXUXLM-UHFFFAOYSA-N
MW308.45 g/mol
LogP0.90
Rot. Bonds5

About 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 19894286) has the molecular formula C10H16N2O3S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID19894286
Molecular FormulaC10H16N2O3S3
Molecular Weight308.45 g/mol
Exact Mass308.03
IUPAC Name4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESNS(=O)(=O)c1cc2c(s1)SCCC2NCCCO
InChIInChI=1S/C10H16N2O3S3/c11-18(14,15)9-6-7-8(12-3-1-4-13)2-5-16-10(7)17-9/h6,8,12-13H,1-5H2,(H2,11,14,15)
InChIKeyVHYBDRIKXXUXLM-UHFFFAOYSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 19894286) is 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is NS(=O)(=O)c1cc2c(s1)SCCC2NCCCO.
What is the InChIKey of 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is VHYBDRIKXXUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S3/c11-18(14,15)9-6-7-8(12-3-1-4-13)2-5-16-10(7)17-9/h6,8,12-13H,1-5H2,(H2,11,14,15).
What are the key properties of 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 308.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 19894286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).