ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H18FN5O4S — CID 121030983

IUPACethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3c(C)nc4ccccn34)scc12
InChIInChI=1S/C24H18FN5O4S/c1-3-34-24(33)19-14-12-35-22(18(14)23(32)30(28-19)16-9-5-4-8-15(16)25)27-21(31)20-13(2)26-17-10-6-7-11-29(17)20/h4-12H,3H2,1-2H3,(H,27,31)
InChIKeyINERUQLFEDENPY-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.97
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030983) has the molecular formula C24H18FN5O4S and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030983
Molecular FormulaC24H18FN5O4S
Molecular Weight491.50 g/mol
Exact Mass491.11
IUPAC Nameethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3c(C)nc4ccccn34)scc12
InChIInChI=1S/C24H18FN5O4S/c1-3-34-24(33)19-14-12-35-22(18(14)23(32)30(28-19)16-9-5-4-8-15(16)25)27-21(31)20-13(2)26-17-10-6-7-11-29(17)20/h4-12H,3H2,1-2H3,(H,27,31)
InChIKeyINERUQLFEDENPY-UHFFFAOYSA-N
XLogP3.97
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030983) is ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3c(C)nc4ccccn34)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is INERUQLFEDENPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O4S/c1-3-34-24(33)19-14-12-35-22(18(14)23(32)30(28-19)16-9-5-4-8-15(16)25)27-21(31)20-13(2)26-17-10-6-7-11-29(17)20/h4-12H,3H2,1-2H3,(H,27,31).
What are the key properties of ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).