ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

C26H23N3O6S — CID 16818564

IUPACethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12
InChIInChI=1S/C26H23N3O6S/c1-4-33-26(32)22-18-12-36-24(27-23(30)16-7-10-19-20(11-16)35-13-34-19)21(18)25(31)29(28-22)17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,27,30)
InChIKeyWKFSERNDDYJCPU-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.73
Rot. Bonds6

About ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818564) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818564
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Nameethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12
InChIInChI=1S/C26H23N3O6S/c1-4-33-26(32)22-18-12-36-24(27-23(30)16-7-10-19-20(11-16)35-13-34-19)21(18)25(31)29(28-22)17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,27,30)
InChIKeyWKFSERNDDYJCPU-UHFFFAOYSA-N
XLogP4.73
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-(4-bromophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819037
ethyl 5-[(4-methylthiophene-2-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030939
ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 121030940
ethyl 5-(adamantane-1-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818539
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 3-(4-bromophenyl)-5-[(3,4-dimethylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819031
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818546
ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4046592
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 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate (CID 16818564) is ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12.
What is the InChIKey of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is WKFSERNDDYJCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-4-33-26(32)22-18-12-36-24(27-23(30)16-7-10-19-20(11-16)35-13-34-19)21(18)25(31)29(28-22)17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,27,30).
What are the key properties of ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxole-5-carbonylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).