(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C20H18N4O4S — CID 8946872

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-12(2)9-24-19(25)15-6-4-3-5-14(15)17(22-24)20(26)27-10-16-21-18(23-28-16)13-7-8-29-11-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCNMUKUYHHSHHCN-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.52
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 8946872) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID8946872
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-12(2)9-24-19(25)15-6-4-3-5-14(15)17(22-24)20(26)27-10-16-21-18(23-28-16)13-7-8-29-11-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCNMUKUYHHSHHCN-UHFFFAOYSA-N
XLogP3.52
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.52
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 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46622620
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305702
4-oxo-3-pentyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
CID 55428038
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
(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
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7681278
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 8946872) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCc2nc(-c3ccsc3)no2)c2ccccc2c1=O.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is CNMUKUYHHSHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12(2)9-24-19(25)15-6-4-3-5-14(15)17(22-24)20(26)27-10-16-21-18(23-28-16)13-7-8-29-11-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.52, 6 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 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8946872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).