ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate

C24H17N3O3S — CID 23800005

IUPACethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3O3S/c1-2-29-23(28)16-13-11-15(12-14-16)21-17-7-3-4-8-18(17)22(27-26-21)31-24-25-19-9-5-6-10-20(19)30-24/h3-14H,2H2,1H3
InChIKeyMPOVBEAPQNHIGV-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.77
Rot. Bonds5

About ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate

ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate (PubChem CID 23800005) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate
PubChem CID23800005
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIInChI=1S/C24H17N3O3S/c1-2-29-23(28)16-13-11-15(12-14-16)21-17-7-3-4-8-18(17)22(27-26-21)31-24-25-19-9-5-6-10-20(19)30-24/h3-14H,2H2,1H3
InChIKeyMPOVBEAPQNHIGV-UHFFFAOYSA-N
XLogP5.77
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-propylquinazolin-4-yl)benzoate
CID 142506086
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4784350
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
ethyl 2-[(1S)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7756605
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41087774
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate (CID 23800005) is ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate is CCOC(=O)c1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate?
The InChIKey is MPOVBEAPQNHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-2-29-23(28)16-13-11-15(12-14-16)21-17-7-3-4-8-18(17)22(27-26-21)31-24-25-19-9-5-6-10-20(19)30-24/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate?
ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate has a molecular weight of 427.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate is sourced from PubChem (CID 23800005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).