(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C18H18N4O5S — CID 7631167

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCc1nn2c(=O)cc(COC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc2s1
InChIInChI=1S/C18H18N4O5S/c1-2-13-20-22-14(23)7-10(19-18(22)28-13)9-27-15(24)8-21-16(25)11-5-3-4-6-12(11)17(21)26/h3-4,7,11-12H,2,5-6,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyPGEHGIHAHZJMDS-VXGBXAGGSA-N
MW402.43 g/mol
LogP0.71
Rot. Bonds5

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 7631167) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID7631167
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCc1nn2c(=O)cc(COC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc2s1
InChIInChI=1S/C18H18N4O5S/c1-2-13-20-22-14(23)7-10(19-18(22)28-13)9-27-15(24)8-21-16(25)11-5-3-4-6-12(11)17(21)26/h3-4,7,11-12H,2,5-6,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyPGEHGIHAHZJMDS-VXGBXAGGSA-N
XLogP0.71
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 7631167) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is CCc1nn2c(=O)cc(COC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is PGEHGIHAHZJMDS-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-2-13-20-22-14(23)7-10(19-18(22)28-13)9-27-15(24)8-21-16(25)11-5-3-4-6-12(11)17(21)26/h3-4,7,11-12H,2,5-6,8-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 402.43 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7631167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).