2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

C19H18FN3OS2 — CID 58103182

IUPAC2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCCSC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C19H18FN3OS2/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h3-6,9,11H,1-2,7-8,10H2,(H2,21,24)
InChIKeyXCYNACYHVJRHIM-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.28
Rot. Bonds4

About 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 58103182) has the molecular formula C19H18FN3OS2 and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID58103182
Molecular FormulaC19H18FN3OS2
Molecular Weight387.51 g/mol
Exact Mass387.09
IUPAC Name2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCCSC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C19H18FN3OS2/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h3-6,9,11H,1-2,7-8,10H2,(H2,21,24)
InChIKeyXCYNACYHVJRHIM-UHFFFAOYSA-N
XLogP4.28
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 58103182) is 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc(CC2CCCSC2)c2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is XCYNACYHVJRHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS2/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h3-6,9,11H,1-2,7-8,10H2,(H2,21,24).
What are the key properties of 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(thian-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 58103182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).