N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide

C20H21N3O4S — CID 7207187

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-17-7-5-14(12-18(17)26-2)9-10-21-19(24)13-28-20-8-6-15(22-23-20)16-4-3-11-27-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
InChIKeyIQKUDSFMQJYTGY-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.20
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7207187) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7207187
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-17-7-5-14(12-18(17)26-2)9-10-21-19(24)13-28-20-8-6-15(22-23-20)16-4-3-11-27-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
InChIKeyIQKUDSFMQJYTGY-UHFFFAOYSA-N
XLogP3.20
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide (CID 7207187) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is IQKUDSFMQJYTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-17-7-5-14(12-18(17)26-2)9-10-21-19(24)13-28-20-8-6-15(22-23-20)16-4-3-11-27-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 399.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7207187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).