2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate

C17H18N2O3S2 — CID 59157065

IUPAC2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate
SMILESCN(C)c1ccc(C2=C([O-])C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3
InChIKeyQAWQWTAPUGFFJE-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.00
Rot. Bonds3

About 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate

2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate (PubChem CID 59157065) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate
PubChem CID59157065
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate
SMILESCN(C)c1ccc(C2=C([O-])C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1
InChIInChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3
InChIKeyQAWQWTAPUGFFJE-UHFFFAOYSA-N
XLogP1.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate with MolForge

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

Launch Full Analysis

Related Compounds

CID 15135316
CID 15135316
CID 15135317
CID 15135317
CID 59157046
CID 59157046
CID 59157047
CID 59157047
CID 59157066
CID 59157066
CID 59157067
CID 59157067
CID 59157068
CID 59157068
CID 59157078
CID 59157078
CID 59157079
CID 59157079
CID 59538916
CID 59538916
CID 59538931
CID 59538931
CID 60054362
CID 60054362

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The IUPAC name of 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate (CID 59157065) is 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate.
What is the SMILES notation for 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The canonical SMILES for 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate is CN(C)c1ccc(C2=C([O-])C(=O)C(C3C=CC(=[N+](C)C)S3)C2=O)s1.
What is the InChIKey of 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
The InChIKey is QAWQWTAPUGFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-18(2)11-7-5-9(23-11)13-15(20)14(17(22)16(13)21)10-6-8-12(24-10)19(3)4/h5-9,13H,1-4H3.
What are the key properties of 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate?
2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate has a molecular weight of 362.48 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)thiophen-2-yl]-4-(5-dimethylazaniumylidene-2H-thiophen-2-yl)-3,5-dioxocyclopenten-1-olate is sourced from PubChem (CID 59157065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).