2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide

C17H11FN4O2S2 — CID 123352889

IUPAC2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(/N=C2/CC=COS2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C17H11FN4O2S2/c18-10-5-3-9(4-6-10)12-8-11-15(25-12)14(16(19)23)21-22-17(11)20-13-2-1-7-24-26-13/h1,3-8H,2H2,(H2,19,23)/b20-13-
InChIKeyMNFJUHGDTHTJEW-MOSHPQCFSA-N
MW386.43 g/mol
LogP4.21
Rot. Bonds3

About 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide

2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 123352889) has the molecular formula C17H11FN4O2S2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID123352889
Molecular FormulaC17H11FN4O2S2
Molecular Weight386.43 g/mol
Exact Mass386.03
IUPAC Name2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(/N=C2/CC=COS2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C17H11FN4O2S2/c18-10-5-3-9(4-6-10)12-8-11-15(25-12)14(16(19)23)21-22-17(11)20-13-2-1-7-24-26-13/h1,3-8H,2H2,(H2,19,23)/b20-13-
InChIKeyMNFJUHGDTHTJEW-MOSHPQCFSA-N
XLogP4.21
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide (CID 123352889) is 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc(/N=C2/CC=COS2)c2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is MNFJUHGDTHTJEW-MOSHPQCFSA-N. The full InChI is InChI=1S/C17H11FN4O2S2/c18-10-5-3-9(4-6-10)12-8-11-15(25-12)14(16(19)23)21-22-17(11)20-13-2-1-7-24-26-13/h1,3-8H,2H2,(H2,19,23)/b20-13-.
What are the key properties of 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4H-oxathiin-3-ylideneamino)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 123352889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).