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

C13H22N2O6S3 — CID 67693213

IUPAC4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(COCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O6S3/c1-2-15-11-6-9(8-21-5-3-4-16)23(17,18)13-10(11)7-12(22-13)24(14,19)20/h7,9,11,15-16H,2-6,8H2,1H3,(H2,14,19,20)
InChIKeyDMRMQJBLHTYGES-UHFFFAOYSA-N
MW398.53 g/mol
LogP-0.01
Rot. Bonds8

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

4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67693213) has the molecular formula C13H22N2O6S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67693213
Molecular FormulaC13H22N2O6S3
Molecular Weight398.53 g/mol
Exact Mass398.06
IUPAC Name4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(COCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O6S3/c1-2-15-11-6-9(8-21-5-3-4-16)23(17,18)13-10(11)7-12(22-13)24(14,19)20/h7,9,11,15-16H,2-6,8H2,1H3,(H2,14,19,20)
InChIKeyDMRMQJBLHTYGES-UHFFFAOYSA-N
XLogP-0.01
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-0.01
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-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67693213) is 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(COCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is DMRMQJBLHTYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S3/c1-2-15-11-6-9(8-21-5-3-4-16)23(17,18)13-10(11)7-12(22-13)24(14,19)20/h7,9,11,15-16H,2-6,8H2,1H3,(H2,14,19,20).
What are the key properties of 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(3-hydroxypropoxymethyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67693213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).