5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid

C20H13F2N5O2S — CID 130414013

IUPAC5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid
SMILES[H]/N=C(/n1nc(-c2ccc(C(=O)O)s2)cc/c1=N\[H])C(F)(F)c1ccc2ncccc2c1
InChIInChI=1S/C20H13F2N5O2S/c21-20(22,12-3-4-13-11(10-12)2-1-9-25-13)19(24)27-17(23)8-5-14(26-27)15-6-7-16(30-15)18(28)29/h1-10,23-24H,(H,28,29)/b23-17+,24-19+
InChIKeyNEOVMONCEBFELV-RPPGGBECSA-N
MW425.42 g/mol
LogP3.95
Rot. Bonds4

About 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid

5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid (PubChem CID 130414013) has the molecular formula C20H13F2N5O2S and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid
PubChem CID130414013
Molecular FormulaC20H13F2N5O2S
Molecular Weight425.42 g/mol
Exact Mass425.08
IUPAC Name5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid
SMILES[H]/N=C(/n1nc(-c2ccc(C(=O)O)s2)cc/c1=N\[H])C(F)(F)c1ccc2ncccc2c1
InChIInChI=1S/C20H13F2N5O2S/c21-20(22,12-3-4-13-11(10-12)2-1-9-25-13)19(24)27-17(23)8-5-14(26-27)15-6-7-16(30-15)18(28)29/h1-10,23-24H,(H,28,29)/b23-17+,24-19+
InChIKeyNEOVMONCEBFELV-RPPGGBECSA-N
XLogP3.95
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid (CID 130414013) is 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid is [H]/N=C(/n1nc(-c2ccc(C(=O)O)s2)cc/c1=N\[H])C(F)(F)c1ccc2ncccc2c1.
What is the InChIKey of 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid?
The InChIKey is NEOVMONCEBFELV-RPPGGBECSA-N. The full InChI is InChI=1S/C20H13F2N5O2S/c21-20(22,12-3-4-13-11(10-12)2-1-9-25-13)19(24)27-17(23)8-5-14(26-27)15-6-7-16(30-15)18(28)29/h1-10,23-24H,(H,28,29)/b23-17+,24-19+.
What are the key properties of 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid?
5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoro-2-quinolin-6-ylethanimidoyl)-6-iminopyridazin-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 130414013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).