3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide

C15H12FIN4O4S — CID 59703868

IUPAC3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
SMILESO=C(NOCCO)c1sc2c(=O)[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H12FIN4O4S/c16-9-5-7(17)1-2-10(9)19-11-8-6-18-20-14(23)12(8)26-13(11)15(24)21-25-4-3-22/h1-2,5-6,19,22H,3-4H2,(H,20,23)(H,21,24)
InChIKeyRWCUPTRTZMEIOB-UHFFFAOYSA-N
MW490.25 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide

3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide (PubChem CID 59703868) has the molecular formula C15H12FIN4O4S and a molecular weight of 490.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

Compound Name3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
PubChem CID59703868
Molecular FormulaC15H12FIN4O4S
Molecular Weight490.25 g/mol
Exact Mass489.96
IUPAC Name3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
SMILESO=C(NOCCO)c1sc2c(=O)[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H12FIN4O4S/c16-9-5-7(17)1-2-10(9)19-11-8-6-18-20-14(23)12(8)26-13(11)15(24)21-25-4-3-22/h1-2,5-6,19,22H,3-4H2,(H,20,23)(H,21,24)
InChIKeyRWCUPTRTZMEIOB-UHFFFAOYSA-N
XLogP2.13
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.25
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
CID 44603204
3-(2-fluoro-4-iodoanilino)-2-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2,7-dicarboxamide
CID 59704749
5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348028
6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 44545707
7-cyano-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 88932158
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
[7-fluoro-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-hydroxyethoxy)carbamate
CID 87407476

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide?
The IUPAC name of 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide (CID 59703868) is 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide.
What is the SMILES notation for 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide?
The canonical SMILES for 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide is O=C(NOCCO)c1sc2c(=O)[nH]ncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide?
The InChIKey is RWCUPTRTZMEIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN4O4S/c16-9-5-7(17)1-2-10(9)19-11-8-6-18-20-14(23)12(8)26-13(11)15(24)21-25-4-3-22/h1-2,5-6,19,22H,3-4H2,(H,20,23)(H,21,24).
What are the key properties of 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide?
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide has a molecular weight of 490.25 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 59703868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).