ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

C27H25FN4O6S2 — CID 44892909

IUPACethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)scc12
InChIInChI=1S/C27H25FN4O6S2/c1-2-38-27(35)23-19-16-39-25(22(19)26(34)32(30-23)21-9-5-4-8-20(21)28)29-24(33)17-10-12-18(13-11-17)40(36,37)31-14-6-3-7-15-31/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,29,33)
InChIKeyRGWLHDVKGQFDOW-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.19
Rot. Bonds7

About ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44892909) has the molecular formula C27H25FN4O6S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44892909
Molecular FormulaC27H25FN4O6S2
Molecular Weight584.65 g/mol
Exact Mass584.12
IUPAC Nameethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)scc12
InChIInChI=1S/C27H25FN4O6S2/c1-2-38-27(35)23-19-16-39-25(22(19)26(34)32(30-23)21-9-5-4-8-20(21)28)29-24(33)17-10-12-18(13-11-17)40(36,37)31-14-6-3-7-15-31/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,29,33)
InChIKeyRGWLHDVKGQFDOW-UHFFFAOYSA-N
XLogP4.19
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-oxo-3-phenyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4187328
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-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030974
ethyl 3-(2-fluorophenyl)-5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030982
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
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-(2-fluorophenyl)-5-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818517
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 44892909) is ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is RGWLHDVKGQFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O6S2/c1-2-38-27(35)23-19-16-39-25(22(19)26(34)32(30-23)21-9-5-4-8-20(21)28)29-24(33)17-10-12-18(13-11-17)40(36,37)31-14-6-3-7-15-31/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,29,33).
What are the key properties of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44892909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).