ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

C23H19N3O4S — CID 4076412

IUPACethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)20-17-14-31-21(24-18(27)13-15-9-5-3-6-10-15)19(17)22(28)26(25-20)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,24,27)
InChIKeyQXMNQPWGHRHZBE-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.81
Rot. Bonds6

About ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4076412) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4076412
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Nameethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)20-17-14-31-21(24-18(27)13-15-9-5-3-6-10-15)19(17)22(28)26(25-20)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,24,27)
InChIKeyQXMNQPWGHRHZBE-UHFFFAOYSA-N
XLogP3.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978
ethyl 4-oxo-3-phenyl-5-(phenylcarbamoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4569634
ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16819293
ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 4076412) is ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12.
What is the InChIKey of ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QXMNQPWGHRHZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-30-23(29)20-17-14-31-21(24-18(27)13-15-9-5-3-6-10-15)19(17)22(28)26(25-20)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,24,27).
What are the key properties of ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).