[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium

C13H22N3O4S3+ — CID 59231739

IUPAC[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C13H21N3O4S3/c1-5-14-11-6-9(2)22(17,18)13-10(11)7-12(21-13)23(19,20)15-8-16(3)4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9?,11-/m0/s1
InChIKeyYHRCEUGGTUPDAV-UMJHXOGRSA-O
MW380.54 g/mol
LogP0.54
Rot. Bonds5

About [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium

[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (PubChem CID 59231739) has the molecular formula C13H22N3O4S3+ and a molecular weight of 380.54 g/mol. Its IUPAC name is [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium.

Molecular Properties

Compound Name[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
PubChem CID59231739
Molecular FormulaC13H22N3O4S3+
Molecular Weight380.54 g/mol
Exact Mass380.08
IUPAC Name[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C13H21N3O4S3/c1-5-14-11-6-9(2)22(17,18)13-10(11)7-12(21-13)23(19,20)15-8-16(3)4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9?,11-/m0/s1
InChIKeyYHRCEUGGTUPDAV-UMJHXOGRSA-O
XLogP0.54
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The IUPAC name of [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (CID 59231739) is [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium.
What is the SMILES notation for [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The canonical SMILES for [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21.
What is the InChIKey of [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The InChIKey is YHRCEUGGTUPDAV-UMJHXOGRSA-O. The full InChI is InChI=1S/C13H21N3O4S3/c1-5-14-11-6-9(2)22(17,18)13-10(11)7-12(21-13)23(19,20)15-8-16(3)4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9?,11-/m0/s1.
What are the key properties of [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium has a molecular weight of 380.54 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is sourced from PubChem (CID 59231739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).