N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C23H16FN3O3S — CID 3288603

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H16FN3O3S/c24-15-7-5-14(6-8-15)22-17-3-1-2-4-18(17)23(27-26-22)31-12-21(28)25-16-9-10-19-20(11-16)30-13-29-19/h1-11H,12-13H2,(H,25,28)
InChIKeyYAZZCNGLGDEUQN-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 3288603) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID3288603
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H16FN3O3S/c24-15-7-5-14(6-8-15)22-17-3-1-2-4-18(17)23(27-26-22)31-12-21(28)25-16-9-10-19-20(11-16)30-13-29-19/h1-11H,12-13H2,(H,25,28)
InChIKeyYAZZCNGLGDEUQN-UHFFFAOYSA-N
XLogP4.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 3288603) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is YAZZCNGLGDEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/c24-15-7-5-14(6-8-15)22-17-3-1-2-4-18(17)23(27-26-22)31-12-21(28)25-16-9-10-19-20(11-16)30-13-29-19/h1-11H,12-13H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 433.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 3288603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).