3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H25N3O3S — CID 10740369

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21
InChIInChI=1S/C22H25N3O3S/c1-13-12-29-20-19(13)23-22(27)25(21(20)26)9-8-24-10-14-6-7-16-15(17(14)11-24)4-3-5-18(16)28-2/h3-5,12,14,17H,6-11H2,1-2H3,(H,23,27)/t14-,17+/m0/s1
InChIKeyYJZIBDJFLKZMFA-WMLDXEAASA-N
MW411.53 g/mol
LogP2.73
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 10740369) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID10740369
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21
InChIInChI=1S/C22H25N3O3S/c1-13-12-29-20-19(13)23-22(27)25(21(20)26)9-8-24-10-14-6-7-16-15(17(14)11-24)4-3-5-18(16)28-2/h3-5,12,14,17H,6-11H2,1-2H3,(H,23,27)/t14-,17+/m0/s1
InChIKeyYJZIBDJFLKZMFA-WMLDXEAASA-N
XLogP2.73
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-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
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 10622402
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
(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]-7-methyl-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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 10740369) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-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]-7-methyl-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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YJZIBDJFLKZMFA-WMLDXEAASA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13-12-29-20-19(13)23-22(27)25(21(20)26)9-8-24-10-14-6-7-16-15(17(14)11-24)4-3-5-18(16)28-2/h3-5,12,14,17H,6-11H2,1-2H3,(H,23,27)/t14-,17+/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]-7-methyl-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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 411.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10740369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).