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

C20H14ClIN4O2S — CID 71603714

IUPAC5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NCc3ccc([124I])cc3)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H14ClIN4O2S/c21-12-3-7-14(8-4-12)26-20(28)16-15(10-29-18(16)23)17(25-26)19(27)24-9-11-1-5-13(22)6-2-11/h1-8,10H,9,23H2,(H,24,27)/i22-3
InChIKeyNCXQBWCJHNKHQA-HLVDMQJYSA-N
MW533.78 g/mol
LogP4.22
Rot. Bonds4

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

5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 71603714) has the molecular formula C20H14ClIN4O2S and a molecular weight of 533.78 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID71603714
Molecular FormulaC20H14ClIN4O2S
Molecular Weight533.78 g/mol
Exact Mass532.96
IUPAC Name5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NCc3ccc([124I])cc3)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H14ClIN4O2S/c21-12-3-7-14(8-4-12)26-20(28)16-15(10-29-18(16)23)17(25-26)19(27)24-9-11-1-5-13(22)6-2-11/h1-8,10H,9,23H2,(H,24,27)/i22-3
InChIKeyNCXQBWCJHNKHQA-HLVDMQJYSA-N
XLogP4.22
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.78
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 71603714) is 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is Nc1scc2c(C(=O)NCc3ccc([124I])cc3)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is NCXQBWCJHNKHQA-HLVDMQJYSA-N. The full InChI is InChI=1S/C20H14ClIN4O2S/c21-12-3-7-14(8-4-12)26-20(28)16-15(10-29-18(16)23)17(25-26)19(27)24-9-11-1-5-13(22)6-2-11/h1-8,10H,9,23H2,(H,24,27)/i22-3.
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 533.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-N-[(4-iodophenyl)methyl]-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 71603714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).