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

C16H15ClN4O3S — CID 51040531

IUPAC5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NCCCO)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C16H15ClN4O3S/c17-9-2-4-10(5-3-9)21-16(24)12-11(8-25-14(12)18)13(20-21)15(23)19-6-1-7-22/h2-5,8,22H,1,6-7,18H2,(H,19,23)
InChIKeyWLTDGWGXMMAROS-UHFFFAOYSA-N
MW378.84 g/mol
LogP1.79
Rot. Bonds5

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

5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 51040531) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
PubChem CID51040531
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
SMILESNc1scc2c(C(=O)NCCCO)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C16H15ClN4O3S/c17-9-2-4-10(5-3-9)21-16(24)12-11(8-25-14(12)18)13(20-21)15(23)19-6-1-7-22/h2-5,8,22H,1,6-7,18H2,(H,19,23)
InChIKeyWLTDGWGXMMAROS-UHFFFAOYSA-N
XLogP1.79
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide (CID 51040531) is 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide is Nc1scc2c(C(=O)NCCCO)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is WLTDGWGXMMAROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c17-9-2-4-10(5-3-9)21-16(24)12-11(8-25-14(12)18)13(20-21)15(23)19-6-1-7-22/h2-5,8,22H,1,6-7,18H2,(H,19,23).
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 378.84 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 51040531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).