ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C23H18FN3O4S — CID 16818423

IUPACethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccccc3C)scc12
InChIInChI=1S/C23H18FN3O4S/c1-3-31-23(30)19-15-12-32-21(25-20(28)14-9-5-4-8-13(14)2)18(15)22(29)27(26-19)17-11-7-6-10-16(17)24/h4-12H,3H2,1-2H3,(H,25,28)
InChIKeyIOLMCKWWWFBNPD-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.32
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818423) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818423
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Nameethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccccc3C)scc12
InChIInChI=1S/C23H18FN3O4S/c1-3-31-23(30)19-15-12-32-21(25-20(28)14-9-5-4-8-13(14)2)18(15)22(29)27(26-19)17-11-7-6-10-16(17)24/h4-12H,3H2,1-2H3,(H,25,28)
InChIKeyIOLMCKWWWFBNPD-UHFFFAOYSA-N
XLogP4.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030974
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818426
ethyl 3-(2-fluorophenyl)-5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030982
ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818428
ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818451
ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818417
ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475
ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030983
ethyl 3-(2-fluorophenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818515
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892909

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818423) is ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccccc3C)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IOLMCKWWWFBNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-3-31-23(30)19-15-12-32-21(25-20(28)14-9-5-4-8-13(14)2)18(15)22(29)27(26-19)17-11-7-6-10-16(17)24/h4-12H,3H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).