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

C26H27N3O3S — CID 22869321

IUPAC3-[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
SMILESCOc1cccc2c1CC[C@@H]1CNC(CCn3c(=O)c4sc5ccccc5c4n(C)c3=O)[C@@H]21
InChIInChI=1S/C26H27N3O3S/c1-28-23-18-6-3-4-9-21(18)33-24(23)25(30)29(26(28)31)13-12-19-22-15(14-27-19)10-11-16-17(22)7-5-8-20(16)32-2/h3-9,15,19,22,27H,10-14H2,1-2H3/t15-,19?,22-/m1/s1
InChIKeyXLVQOZNZTINPCN-FPWHNWIDSA-N
MW461.59 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 22869321) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID22869321
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-[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
SMILESCOc1cccc2c1CC[C@@H]1CNC(CCn3c(=O)c4sc5ccccc5c4n(C)c3=O)[C@@H]21
InChIInChI=1S/C26H27N3O3S/c1-28-23-18-6-3-4-9-21(18)33-24(23)25(30)29(26(28)31)13-12-19-22-15(14-27-19)10-11-16-17(22)7-5-8-20(16)32-2/h3-9,15,19,22,27H,10-14H2,1-2H3/t15-,19?,22-/m1/s1
InChIKeyXLVQOZNZTINPCN-FPWHNWIDSA-N
XLogP3.63
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CC[C@@H]1CNC(CCn3c(=O)c4sc5ccccc5c4n(C)c3=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XLVQOZNZTINPCN-FPWHNWIDSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-28-23-18-6-3-4-9-21(18)33-24(23)25(30)29(26(28)31)13-12-19-22-15(14-27-19)10-11-16-17(22)7-5-8-20(16)32-2/h3-9,15,19,22,27H,10-14H2,1-2H3/t15-,19?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22869321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).