2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C27H22N4O3S — CID 2411646

IUPAC2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCc1ccc(C(=O)CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1
InChIInChI=1S/C27H22N4O3S/c1-2-18-12-14-20(15-13-18)23(32)17-35-27-29-28-25(34-27)24-21-10-6-7-11-22(21)26(33)31(30-24)16-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3
InChIKeyLZKLKFZLXBMZDE-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.03
Rot. Bonds8

About 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one

2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 2411646) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID2411646
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCc1ccc(C(=O)CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1
InChIInChI=1S/C27H22N4O3S/c1-2-18-12-14-20(15-13-18)23(32)17-35-27-29-28-25(34-27)24-21-10-6-7-11-22(21)26(33)31(30-24)16-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3
InChIKeyLZKLKFZLXBMZDE-UHFFFAOYSA-N
XLogP5.03
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 2411646) is 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CCc1ccc(C(=O)CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1.
What is the InChIKey of 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is LZKLKFZLXBMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-2-18-12-14-20(15-13-18)23(32)17-35-27-29-28-25(34-27)24-21-10-6-7-11-22(21)26(33)31(30-24)16-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3.
What are the key properties of 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 482.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 2411646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).