ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C22H15ClFN3O4S — CID 16818923

IUPACethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12
InChIInChI=1S/C22H15ClFN3O4S/c1-2-31-22(30)18-16-11-32-20(25-19(28)12-5-3-7-14(24)9-12)17(16)21(29)27(26-18)15-8-4-6-13(23)10-15/h3-11H,2H2,1H3,(H,25,28)
InChIKeyVDUMGPHDBZLWFS-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.67
Rot. Bonds5

About ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818923) has the molecular formula C22H15ClFN3O4S and a molecular weight of 471.90 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818923
Molecular FormulaC22H15ClFN3O4S
Molecular Weight471.90 g/mol
Exact Mass471.05
IUPAC Nameethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12
InChIInChI=1S/C22H15ClFN3O4S/c1-2-31-22(30)18-16-11-32-20(25-19(28)12-5-3-7-14(24)9-12)17(16)21(29)27(26-18)15-8-4-6-13(23)10-15/h3-11H,2H2,1H3,(H,25,28)
InChIKeyVDUMGPHDBZLWFS-UHFFFAOYSA-N
XLogP4.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892972
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 5-[(4-chloro-3-nitrobenzoyl)amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818944
ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818807
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 53475391
ethyl 3-(3-chlorophenyl)-5-(furan-2-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818989
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(4-fluorophenyl)-5-[(3-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4612260
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 3-(3-chlorophenyl)-5-[(2,3-dimethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818923) is ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is VDUMGPHDBZLWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O4S/c1-2-31-22(30)18-16-11-32-20(25-19(28)12-5-3-7-14(24)9-12)17(16)21(29)27(26-18)15-8-4-6-13(23)10-15/h3-11H,2H2,1H3,(H,25,28).
What are the key properties of ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 471.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).