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

C13H22N2O5S4 — CID 67693065

IUPAC4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(CCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S4/c1-2-15-11-7-9(3-5-21-6-4-16)23(17,18)13-10(11)8-12(22-13)24(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20)
InChIKeyWBEQYJWRDIWMJG-UHFFFAOYSA-N
MW414.60 g/mol
LogP0.71
Rot. Bonds8

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

4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693065) has the molecular formula C13H22N2O5S4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693065
Molecular FormulaC13H22N2O5S4
Molecular Weight414.60 g/mol
Exact Mass414.04
IUPAC Name4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(CCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S4/c1-2-15-11-7-9(3-5-21-6-4-16)23(17,18)13-10(11)8-12(22-13)24(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20)
InChIKeyWBEQYJWRDIWMJG-UHFFFAOYSA-N
XLogP0.71
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 50.71
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 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693065) is 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(CCSCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is WBEQYJWRDIWMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S4/c1-2-15-11-7-9(3-5-21-6-4-16)23(17,18)13-10(11)8-12(22-13)24(14,19)20/h8-9,11,15-16H,2-7H2,1H3,(H2,14,19,20).
What are the key properties of 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 414.60 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-[2-(2-hydroxyethylsulfanyl)ethyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).