3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H25N3O3S — CID 54206365

IUPAC3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CNC(CCn3c(=O)[nH]c4c(C)csc4c3=O)[C@@H]1CC2
InChIInChI=1S/C22H25N3O3S/c1-12-11-29-20-19(12)24-22(27)25(21(20)26)9-8-16-14-7-6-13-4-3-5-17(28-2)18(13)15(14)10-23-16/h3-5,11,14-16,23H,6-10H2,1-2H3,(H,24,27)/t14-,15-,16?/m1/s1
InChIKeyPSTHLHLWANDTDA-YGFGXBMJSA-N
MW411.53 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 54206365) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID54206365
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CNC(CCn3c(=O)[nH]c4c(C)csc4c3=O)[C@@H]1CC2
InChIInChI=1S/C22H25N3O3S/c1-12-11-29-20-19(12)24-22(27)25(21(20)26)9-8-16-14-7-6-13-4-3-5-17(28-2)18(13)15(14)10-23-16/h3-5,11,14-16,23H,6-10H2,1-2H3,(H,24,27)/t14-,15-,16?/m1/s1
InChIKeyPSTHLHLWANDTDA-YGFGXBMJSA-N
XLogP2.78
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[2-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064861
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064930
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 54030897
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 19064817
6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 19064799
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-12-methoxy-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 22869235
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869209
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 22861395
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869284
3-[2-[(3aS,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1-methyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 22869321
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 22869194

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 54206365) is 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1[C@@H]1CNC(CCn3c(=O)[nH]c4c(C)csc4c3=O)[C@@H]1CC2.
What is the InChIKey of 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PSTHLHLWANDTDA-YGFGXBMJSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12-11-29-20-19(12)24-22(27)25(21(20)26)9-8-16-14-7-6-13-4-3-5-17(28-2)18(13)15(14)10-23-16/h3-5,11,14-16,23H,6-10H2,1-2H3,(H,24,27)/t14-,15-,16?/m1/s1.
What are the key properties of 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 411.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 54206365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).