ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H28N4O2S — CID 133322862

IUPACethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)C)nc(N3CC4CC=CCC4C3)c2c1C
InChIInChI=1S/C21H28N4O2S/c1-5-27-21(26)18-13(2)17-19(22-16(12-24(3)4)23-20(17)28-18)25-10-14-8-6-7-9-15(14)11-25/h6-7,14-15H,5,8-12H2,1-4H3
InChIKeyPZXKVOCAEBQDIU-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133322862) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133322862
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)C)nc(N3CC4CC=CCC4C3)c2c1C
InChIInChI=1S/C21H28N4O2S/c1-5-27-21(26)18-13(2)17-19(22-16(12-24(3)4)23-20(17)28-18)25-10-14-8-6-7-9-15(14)11-25/h6-7,14-15H,5,8-12H2,1-4H3
InChIKeyPZXKVOCAEBQDIU-UHFFFAOYSA-N
XLogP3.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate 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 ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133322862) is ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(C)C)nc(N3CC4CC=CCC4C3)c2c1C.
What is the InChIKey of ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PZXKVOCAEBQDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-27-21(26)18-13(2)17-19(22-16(12-24(3)4)23-20(17)28-18)25-10-14-8-6-7-9-15(14)11-25/h6-7,14-15H,5,8-12H2,1-4H3.
What are the key properties of ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133322862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).