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

C26H24FN3O3S — CID 6409413

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-22-12-7-17(15-23(22)33-2)13-14-28-24(31)16-34-26-21-6-4-3-5-20(21)25(29-30-26)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,31)
InChIKeyXTUPOXAXDLKUAS-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.90
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 6409413) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID6409413
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-22-12-7-17(15-23(22)33-2)13-14-28-24(31)16-34-26-21-6-4-3-5-20(21)25(29-30-26)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,31)
InChIKeyXTUPOXAXDLKUAS-UHFFFAOYSA-N
XLogP4.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 3228003
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CID 3228049
CID 3228049
CID 6414072
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CID 7205812
CID 7205812
CID 16194096
CID 16194096
CID 6409306
CID 6409306
CID 7206231
CID 7206231
CID 7502905
CID 7502905
CID 17423991
CID 17423991
CID 18584257
CID 18584257
CID 7205814
CID 7205814
CID 71802552
CID 71802552

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 6409413) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is XTUPOXAXDLKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-22-12-7-17(15-23(22)33-2)13-14-28-24(31)16-34-26-21-6-4-3-5-20(21)25(29-30-26)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 477.56 g/mol, XLogP of 4.90, 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-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 6409413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).