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

C20H13Cl2N5O2S — CID 1214937

IUPAC5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NN=Cc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H13Cl2N5O2S/c21-12-3-1-11(2-4-12)9-24-25-19(28)17-15-10-30-18(23)16(15)20(29)27(26-17)14-7-5-13(22)6-8-14/h1-10H,23H2,(H,25,28)
InChIKeyUYOQMVJAQOGHQX-UHFFFAOYSA-N
MW458.33 g/mol
LogP4.10
Rot. Bonds4

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

5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 1214937) has the molecular formula C20H13Cl2N5O2S and a molecular weight of 458.33 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID1214937
Molecular FormulaC20H13Cl2N5O2S
Molecular Weight458.33 g/mol
Exact Mass457.02
IUPAC Name5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NN=Cc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H13Cl2N5O2S/c21-12-3-1-11(2-4-12)9-24-25-19(28)17-15-10-30-18(23)16(15)20(29)27(26-17)14-7-5-13(22)6-8-14/h1-10H,23H2,(H,25,28)
InChIKeyUYOQMVJAQOGHQX-UHFFFAOYSA-N
XLogP4.10
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 1214937) is 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is Nc1scc2c(C(=O)NN=Cc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is UYOQMVJAQOGHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O2S/c21-12-3-1-11(2-4-12)9-24-25-19(28)17-15-10-30-18(23)16(15)20(29)27(26-17)14-7-5-13(22)6-8-14/h1-10H,23H2,(H,25,28).
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methylideneamino]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 1214937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).