N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

C26H25N3O3S — CID 6409306

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-31-22-13-12-18(16-23(22)32-2)14-15-27-24(30)17-33-26-21-11-7-6-10-20(21)25(28-29-26)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyCOXDTOGQYUPBBU-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.76
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (PubChem CID 6409306) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
PubChem CID6409306
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O3S/c1-31-22-13-12-18(16-23(22)32-2)14-15-27-24(30)17-33-26-21-11-7-6-10-20(21)25(28-29-26)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyCOXDTOGQYUPBBU-UHFFFAOYSA-N
XLogP4.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (CID 6409306) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is COXDTOGQYUPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-31-22-13-12-18(16-23(22)32-2)14-15-27-24(30)17-33-26-21-11-7-6-10-20(21)25(28-29-26)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 459.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 6409306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).