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

C21H23N3O3S — CID 10644505

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=O)C[C@@H]21
InChIInChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-17(13)14)8-9-24-20(25)16-7-10-28-19(16)22-21(24)26/h2-4,7,10,13,17H,5-6,8-9,11-12H2,1H3,(H,22,26)/t13-,17+/m0/s1
InChIKeyYMBUQNAAUFTUND-SUMWQHHRSA-N
MW397.50 g/mol
LogP2.42
Rot. Bonds4

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10644505) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-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]-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10644505
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=O)C[C@@H]21
InChIInChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-17(13)14)8-9-24-20(25)16-7-10-28-19(16)22-21(24)26/h2-4,7,10,13,17H,5-6,8-9,11-12H2,1H3,(H,22,26)/t13-,17+/m0/s1
InChIKeyYMBUQNAAUFTUND-SUMWQHHRSA-N
XLogP2.42
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.42
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]-1H-thieno[2,3-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-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-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]-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 10644505) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-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]-1H-thieno[2,3-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]-1H-thieno[2,3-d]pyrimidine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=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]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YMBUQNAAUFTUND-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-17(13)14)8-9-24-20(25)16-7-10-28-19(16)22-21(24)26/h2-4,7,10,13,17H,5-6,8-9,11-12H2,1H3,(H,22,26)/t13-,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]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 2.42, 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]-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).