(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate

C24H22N4O4S — CID 20953037

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)CCc3ccccc3)nc2s1
InChIInChI=1S/C24H22N4O4S/c1-2-21-27-28-22(30)14-17(25-24(28)33-21)15-32-23(31)18-10-6-7-11-19(18)26-20(29)13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,26,29)
InChIKeyJLIBBWAVRKPDHQ-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.64
Rot. Bonds8

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate (PubChem CID 20953037) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
PubChem CID20953037
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)CCc3ccccc3)nc2s1
InChIInChI=1S/C24H22N4O4S/c1-2-21-27-28-22(30)14-17(25-24(28)33-21)15-32-23(31)18-10-6-7-11-19(18)26-20(29)13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,26,29)
InChIKeyJLIBBWAVRKPDHQ-UHFFFAOYSA-N
XLogP3.64
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate (CID 20953037) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate is CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)CCc3ccccc3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate?
The InChIKey is JLIBBWAVRKPDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-2-21-27-28-22(30)14-17(25-24(28)33-21)15-32-23(31)18-10-6-7-11-19(18)26-20(29)13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,26,29).
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate has a molecular weight of 462.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate is sourced from PubChem (CID 20953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).