(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C19H16N4O4S — CID 46622620

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O4S/c1-11(2)23-18(24)14-6-4-3-5-13(14)16(21-23)19(25)26-9-15-20-17(22-27-15)12-7-8-28-10-12/h3-8,10-11H,9H2,1-2H3
InChIKeyKZRNVXSMIJWANQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.45
Rot. Bonds5

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 46622620) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID46622620
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O4S/c1-11(2)23-18(24)14-6-4-3-5-13(14)16(21-23)19(25)26-9-15-20-17(22-27-15)12-7-8-28-10-12/h3-8,10-11H,9H2,1-2H3
InChIKeyKZRNVXSMIJWANQ-UHFFFAOYSA-N
XLogP3.45
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946872
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564467
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(2-methoxycarbonylfuran-3-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55459050
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305702
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 86953820
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
CID 35767753
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 46622620) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is KZRNVXSMIJWANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11(2)23-18(24)14-6-4-3-5-13(14)16(21-23)19(25)26-9-15-20-17(22-27-15)12-7-8-28-10-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 46622620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).