[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium

C17H17N2O3S2+ — CID 15135317

IUPAC[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](C)C)S3)C(=O)C2=O)s1
InChIInChI=1S/C17H16N2O3S2/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/h5-8H,1-4H3/p+1
InChIKeyGTSALPRZWAXKTH-UHFFFAOYSA-O
MW361.47 g/mol
LogP2.46
Rot. Bonds2

About [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium

[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium (PubChem CID 15135317) has the molecular formula C17H17N2O3S2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium
PubChem CID15135317
Molecular FormulaC17H17N2O3S2+
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](C)C)S3)C(=O)C2=O)s1
InChIInChI=1S/C17H16N2O3S2/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/h5-8H,1-4H3/p+1
InChIKeyGTSALPRZWAXKTH-UHFFFAOYSA-O
XLogP2.46
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium?
The IUPAC name of [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium (CID 15135317) is [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium.
What is the SMILES notation for [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium?
The canonical SMILES for [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium is CN(C)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](C)C)S3)C(=O)C2=O)s1.
What is the InChIKey of [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium?
The InChIKey is GTSALPRZWAXKTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N2O3S2/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/h5-8H,1-4H3/p+1.
What are the key properties of [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium?
[(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium has a molecular weight of 361.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[3-[5-(dimethylamino)thiophen-2-yl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]thiophen-2-ylidene]-dimethylazanium is sourced from PubChem (CID 15135317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).