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

C17H26N3O6S3+ — CID 59231755

IUPAC[[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESC=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C17H25N3O6S3/c1-6-8-26-17(21)20(7-2)14-9-12(3)28(22,23)16-13(14)10-15(27-16)29(24,25)18-11-19(4)5/h6,10-12,14H,1,7-9H2,2-5H3/p+1/t12?,14-/m0/s1
InChIKeyOTYLUIQOVOMGOA-PYMCNQPYSA-O
MW464.61 g/mol
LogP1.58
Rot. Bonds7

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

[[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (PubChem CID 59231755) has the molecular formula C17H26N3O6S3+ and a molecular weight of 464.61 g/mol. Its IUPAC name is [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-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-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
PubChem CID59231755
Molecular FormulaC17H26N3O6S3+
Molecular Weight464.61 g/mol
Exact Mass464.10
IUPAC Name[[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium
SMILESC=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21
InChIInChI=1S/C17H25N3O6S3/c1-6-8-26-17(21)20(7-2)14-9-12(3)28(22,23)16-13(14)10-15(27-16)29(24,25)18-11-19(4)5/h6,10-12,14H,1,7-9H2,2-5H3/p+1/t12?,14-/m0/s1
InChIKeyOTYLUIQOVOMGOA-PYMCNQPYSA-O
XLogP1.58
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-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-[ethyl(prop-2-enoxycarbonyl)amino]-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-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium (CID 59231755) is [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-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-[ethyl(prop-2-enoxycarbonyl)amino]-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-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is C=CCOC(=O)N(CC)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC=[N+](C)C)cc21.
What is the InChIKey of [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
The InChIKey is OTYLUIQOVOMGOA-PYMCNQPYSA-O. The full InChI is InChI=1S/C17H25N3O6S3/c1-6-8-26-17(21)20(7-2)14-9-12(3)28(22,23)16-13(14)10-15(27-16)29(24,25)18-11-19(4)5/h6,10-12,14H,1,7-9H2,2-5H3/p+1/t12?,14-/m0/s1.
What are the key properties of [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium?
[[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium has a molecular weight of 464.61 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-[ethyl(prop-2-enoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]methylidene-dimethylazanium is sourced from PubChem (CID 59231755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).