3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H25N3O4S — CID 10622402

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIInChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
InChIKeyJARQYZBFRPHGBC-XJKSGUPXSA-N
MW427.53 g/mol
LogP2.43
Rot. Bonds5

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 10622402) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID10622402
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIInChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
InChIKeyJARQYZBFRPHGBC-XJKSGUPXSA-N
XLogP2.43
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10095156
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10504673
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-chloro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10553935
7-Isopropyl-6-methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10624165
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-9-methoxy-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10625617
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-7-carboxamide
CID 10673690
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
CID 10678154
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10692195
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10696645
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-N,N-dimethyl-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-8-carboxamide
CID 10698013
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 10740369
(Cis)3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
CID 10742076

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 10622402) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-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-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JARQYZBFRPHGBC-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 427.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10622402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).