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

C21H16ClN5O3S — CID 1214938

IUPAC5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(C=NNC(=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)
InChIKeyOBKQMYZOTJHQIJ-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.46
Rot. Bonds5

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

5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 1214938) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID1214938
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESCOc1ccc(C=NNC(=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)
InChIKeyOBKQMYZOTJHQIJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 1214938) is 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is COc1ccc(C=NNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is OBKQMYZOTJHQIJ-UHFFFAOYSA-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).
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-(4-chlorophenyl)-N-[(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-[(4-methoxyphenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 1214938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).