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

C21H16ClN5O3S — CID 6026852

IUPAC5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C\c3ccc(Cl)cc3)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-30-15-8-6-14(7-9-15)27-21(29)17-16(11-31-19(17)23)18(26-27)20(28)25-24-10-12-2-4-13(22)5-3-12/h2-11H,23H2,1H3,(H,25,28)/b24-10-
InChIKeyKIDMIIFBXWVQAG-VROXFSQNSA-N
MW453.91 g/mol
LogP3.46
Rot. Bonds5

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

5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 6026852) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID6026852
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C\c3ccc(Cl)cc3)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-30-15-8-6-14(7-9-15)27-21(29)17-16(11-31-19(17)23)18(26-27)20(28)25-24-10-12-2-4-13(22)5-3-12/h2-11H,23H2,1H3,(H,25,28)/b24-10-
InChIKeyKIDMIIFBXWVQAG-VROXFSQNSA-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-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 1214937
5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carbohydrazide
CID 51040532
5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 51040531
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 71603714
[5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazin-1-yl]carbamic acid
CID 22112742
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 6026852) is 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide is COc1ccc(-n2nc(C(=O)N/N=C\c3ccc(Cl)cc3)c3csc(N)c3c2=O)cc1.
What is the InChIKey of 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is KIDMIIFBXWVQAG-VROXFSQNSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-30-15-8-6-14(7-9-15)27-21(29)17-16(11-31-19(17)23)18(26-27)20(28)25-24-10-12-2-4-13(22)5-3-12/h2-11H,23H2,1H3,(H,25,28)/b24-10-.
What are the key properties of 5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-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-N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 6026852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).