5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide

C21H16ClN5O3S — CID 6871358

IUPAC5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-30-15-8-2-12(3-9-15)10-24-25-20(28)18-16-11-31-19(23)17(16)21(29)27(26-18)14-6-4-13(22)5-7-14/h2-11H,23H2,1H3,(H,25,28)/b24-10+
InChIKeyOBKQMYZOTJHQIJ-YSURURNPSA-N
MW453.91 g/mol
LogP3.46
Rot. Bonds5

About 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide

5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 6871358) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID6871358
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-30-15-8-2-12(3-9-15)10-24-25-20(28)18-16-11-31-19(23)17(16)21(29)27(26-18)14-6-4-13(22)5-7-14/h2-11H,23H2,1H3,(H,25,28)/b24-10+
InChIKeyOBKQMYZOTJHQIJ-YSURURNPSA-N
XLogP3.46
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-N'-(4-methoxybenzylidene)-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carbohydrazide
CID 6871359
5-amino-N,N-diethyl-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 25181372
5-amino-1-[(Z)-1-amino-2-[amino(2-fluoroethyl)amino]ethenyl]-3-(4-methoxyphenyl)thieno[3,4-d]pyridazin-4-one
CID 145594888
2-amino-N-(4-chlorophenyl)-7-(2-(4-methoxyphenyl)hydrazono)-6-oxo-4,5,6,7-tetra-hydrobenzo[b]thiophene-3-carboxamide
CID 132277506
N-(2-Chlorophenyl)-2-{[(1E)-(4-methoxyphenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 139068291
N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126174795
5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 1214938
5-amino-N-[(4-methoxyphenyl)methylideneamino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxamide
CID 1214939
Ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 3524492
Ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanamido)-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 3576393
Ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3632770
Ethyl 5-[(4-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4357332

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 6871358) is 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is OBKQMYZOTJHQIJ-YSURURNPSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-30-15-8-2-12(3-9-15)10-24-25-20(28)18-16-11-31-19(23)17(16)21(29)27(26-18)14-6-4-13(22)5-7-14/h2-11H,23H2,1H3,(H,25,28)/b24-10+.
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 453.91 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 6871358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).