N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide

C21H22N4O5S — CID 90336352

IUPACN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12
InChIInChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyNQZOFAMEVKLFMH-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.56
Rot. Bonds7

About N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide

N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 90336352) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID90336352
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12
InChIInChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyNQZOFAMEVKLFMH-UHFFFAOYSA-N
XLogP3.56
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide (CID 90336352) is N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide is COc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=NC(C)=O)nn34)cc12.
What is the InChIKey of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is NQZOFAMEVKLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14(26)24-31(3,27)11-5-10-29-21-9-8-20-22-13-16(25(20)23-21)19-12-15-17(28-2)6-4-7-18(15)30-19/h4,6-9,12-13H,5,10-11H2,1-3H3.
What are the key properties of N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide?
N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 442.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 90336352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).