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

C22H25N3O4S — CID 54030897

IUPAC3-[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
SMILESCOc1cc2[nH]c(=O)n(CCC3NC[C@H]4c5cccc(OC)c5CC[C@@H]34)c(=O)c2s1
InChIInChI=1S/C22H25N3O4S/c1-28-18-5-3-4-12-14(18)7-6-13-15(12)11-23-16(13)8-9-25-21(26)20-17(24-22(25)27)10-19(29-2)30-20/h3-5,10,13,15-16,23H,6-9,11H2,1-2H3,(H,24,27)/t13-,15+,16?/m1/s1
InChIKeyLFNDUGZCOWDERT-YISXUXMPSA-N
MW427.53 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 54030897) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54030897
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[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
SMILESCOc1cc2[nH]c(=O)n(CCC3NC[C@H]4c5cccc(OC)c5CC[C@@H]34)c(=O)c2s1
InChIInChI=1S/C22H25N3O4S/c1-28-18-5-3-4-12-14(18)7-6-13-15(12)11-23-16(13)8-9-25-21(26)20-17(24-22(25)27)10-19(29-2)30-20/h3-5,10,13,15-16,23H,6-9,11H2,1-2H3,(H,24,27)/t13-,15+,16?/m1/s1
InChIKeyLFNDUGZCOWDERT-YISXUXMPSA-N
XLogP2.48
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2[nH]c(=O)n(CCC3NC[C@H]4c5cccc(OC)c5CC[C@@H]34)c(=O)c2s1.
What is the InChIKey of 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?
The InChIKey is LFNDUGZCOWDERT-YISXUXMPSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-12-14(18)7-6-13-15(12)11-23-16(13)8-9-25-21(26)20-17(24-22(25)27)10-19(29-2)30-20/h3-5,10,13,15-16,23H,6-9,11H2,1-2H3,(H,24,27)/t13-,15+,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54030897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).