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

C24H20ClN3O5S — CID 5214687

IUPACethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12
InChIInChI=1S/C24H20ClN3O5S/c1-3-32-18-8-6-5-7-16(18)21(29)26-22-19-17(13-34-22)20(24(31)33-4-2)27-28(23(19)30)15-11-9-14(25)10-12-15/h5-13H,3-4H2,1-2H3,(H,26,29)
InChIKeySLOOIWMJYHAEAG-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.93
Rot. Bonds7

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

ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 5214687) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID5214687
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12
InChIInChI=1S/C24H20ClN3O5S/c1-3-32-18-8-6-5-7-16(18)21(29)26-22-19-17(13-34-22)20(24(31)33-4-2)27-28(23(19)30)15-11-9-14(25)10-12-15/h5-13H,3-4H2,1-2H3,(H,26,29)
InChIKeySLOOIWMJYHAEAG-UHFFFAOYSA-N
XLogP4.93
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4135696
ethyl 3-(4-chlorophenyl)-5-[[(2S)-2-chloropropanoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 41043691
ethyl 3-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829
ethyl 3-(3-chlorophenyl)-5-[(2,3-dimethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818917
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892997
ethyl 5-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 44892931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 5214687) is ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is SLOOIWMJYHAEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-3-32-18-8-6-5-7-16(18)21(29)26-22-19-17(13-34-22)20(24(31)33-4-2)27-28(23(19)30)15-11-9-14(25)10-12-15/h5-13H,3-4H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 497.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 5214687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).