ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

C25H21N3O6S — CID 121030861

IUPACethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3Oc4ccccc4OC3C)scc12
InChIInChI=1S/C25H21N3O6S/c1-3-32-25(31)20-16-13-35-23(19(16)24(30)28(27-20)15-9-5-4-6-10-15)26-22(29)21-14(2)33-17-11-7-8-12-18(17)34-21/h4-14,21H,3H2,1-2H3,(H,26,29)
InChIKeyCGZHHRIJOGZGAW-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.79
Rot. Bonds5

About ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030861) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030861
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Nameethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3Oc4ccccc4OC3C)scc12
InChIInChI=1S/C25H21N3O6S/c1-3-32-25(31)20-16-13-35-23(19(16)24(30)28(27-20)15-9-5-4-6-10-15)26-22(29)21-14(2)33-17-11-7-8-12-18(17)34-21/h4-14,21H,3H2,1-2H3,(H,26,29)
InChIKeyCGZHHRIJOGZGAW-UHFFFAOYSA-N
XLogP3.79
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 3303749
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616129
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-(2-methylpropanoylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3616121
ethyl 4-oxo-3-phenyl-5-(phenylcarbamoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4569634
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 5-[(5-chlorothiophene-2-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 121030877
ethyl 5-[(2-chlorobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361738
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 4-oxo-3-phenyl-5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 121030864
ethyl 5-[(2-bromobenzoyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3361829

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate (CID 121030861) is ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3Oc4ccccc4OC3C)scc12.
What is the InChIKey of ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CGZHHRIJOGZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-3-32-25(31)20-16-13-35-23(19(16)24(30)28(27-20)15-9-5-4-6-10-15)26-22(29)21-14(2)33-17-11-7-8-12-18(17)34-21/h4-14,21H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).