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

C15H26N2O5S4 — CID 67693202

IUPAC6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C15H26N2O5S4/c1-2-5-17-13-9-11(4-3-7-23-8-6-18)25(19,20)15-12(13)10-14(24-15)26(16,21)22/h10-11,13,17-18H,2-9H2,1H3,(H2,16,21,22)
InChIKeyMQWBEDQDTQHVBH-UHFFFAOYSA-N
MW442.65 g/mol
LogP1.49
Rot. Bonds10

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

6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693202) has the molecular formula C15H26N2O5S4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693202
Molecular FormulaC15H26N2O5S4
Molecular Weight442.65 g/mol
Exact Mass442.07
IUPAC Name6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCNC1CC(CCCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C15H26N2O5S4/c1-2-5-17-13-9-11(4-3-7-23-8-6-18)25(19,20)15-12(13)10-14(24-15)26(16,21)22/h10-11,13,17-18H,2-9H2,1H3,(H2,16,21,22)
InChIKeyMQWBEDQDTQHVBH-UHFFFAOYSA-N
XLogP1.49
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693202) is 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCNC1CC(CCCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is MQWBEDQDTQHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S4/c1-2-5-17-13-9-11(4-3-7-23-8-6-18)25(19,20)15-12(13)10-14(24-15)26(16,21)22/h10-11,13,17-18H,2-9H2,1H3,(H2,16,21,22).
What are the key properties of 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 442.65 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-hydroxyethylsulfanyl)propyl]-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).