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

C26H27N3O3S — CID 10696645

IUPAC3-[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
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21
InChIInChI=1S/C26H27N3O3S/c1-15-5-3-8-21-22(15)23-24(33-21)25(30)29(26(31)27-23)12-11-28-13-16-9-10-18-17(19(16)14-28)6-4-7-20(18)32-2/h3-8,16,19H,9-14H2,1-2H3,(H,27,31)/t16-,19+/m0/s1
InChIKeyWILFKKPCOOPYST-QFBILLFUSA-N
MW461.59 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 10696645) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10696645
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-[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
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21
InChIInChI=1S/C26H27N3O3S/c1-15-5-3-8-21-22(15)23-24(33-21)25(30)29(26(31)27-23)12-11-28-13-16-9-10-18-17(19(16)14-28)6-4-7-20(18)32-2/h3-8,16,19H,9-14H2,1-2H3,(H,27,31)/t16-,19+/m0/s1
InChIKeyWILFKKPCOOPYST-QFBILLFUSA-N
XLogP3.88
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.88
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]-9-methyl-1H-[1]benzothiolo[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]-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]-9-methyl-1H-[1]benzothiolo[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]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 10696645) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=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]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WILFKKPCOOPYST-QFBILLFUSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-15-5-3-8-21-22(15)23-24(33-21)25(30)29(26(31)27-23)12-11-28-13-16-9-10-18-17(19(16)14-28)6-4-7-20(18)32-2/h3-8,16,19H,9-14H2,1-2H3,(H,27,31)/t16-,19+/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]-9-methyl-1H-[1]benzothiolo[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]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 461.59 g/mol, XLogP of 3.88, 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]-9-methyl-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10696645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).