[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium

C19H21N4OS+ — CID 6342616

IUPAC[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium
SMILESCN(C)c1ccnc2sc(C(=O)c3ccccc3)c(NC=[N+](C)C)c12
InChIInChI=1S/C19H20N4OS/c1-22(2)12-21-16-15-14(23(3)4)10-11-20-19(15)25-18(16)17(24)13-8-6-5-7-9-13/h5-12H,1-4H3/p+1
InChIKeyQWCQBDVIOBSXCW-UHFFFAOYSA-O
MW353.47 g/mol
LogP3.31
Rot. Bonds5

About [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium

[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium (PubChem CID 6342616) has the molecular formula C19H21N4OS+ and a molecular weight of 353.47 g/mol. Its IUPAC name is [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium.

Molecular Properties

Compound Name[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium
PubChem CID6342616
Molecular FormulaC19H21N4OS+
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC Name[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium
SMILESCN(C)c1ccnc2sc(C(=O)c3ccccc3)c(NC=[N+](C)C)c12
InChIInChI=1S/C19H20N4OS/c1-22(2)12-21-16-15-14(23(3)4)10-11-20-19(15)25-18(16)17(24)13-8-6-5-7-9-13/h5-12H,1-4H3/p+1
InChIKeyQWCQBDVIOBSXCW-UHFFFAOYSA-O
XLogP3.31
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium?
The IUPAC name of [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium (CID 6342616) is [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium.
What is the SMILES notation for [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium?
The canonical SMILES for [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium is CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(NC=[N+](C)C)c12.
What is the InChIKey of [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium?
The InChIKey is QWCQBDVIOBSXCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4OS/c1-22(2)12-21-16-15-14(23(3)4)10-11-20-19(15)25-18(16)17(24)13-8-6-5-7-9-13/h5-12H,1-4H3/p+1.
What are the key properties of [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium?
[[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium has a molecular weight of 353.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-benzoyl-4-(dimethylamino)thieno[2,3-b]pyridin-3-yl]amino]methylidene-dimethylazanium is sourced from PubChem (CID 6342616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).