3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride

C26H25ClF3N3O3S — CID 10530731

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
SMILESCOc1cccc2c1CC[C@H]1CN(CCN3C(=O)[NH2+]c4c(sc5cc(C(F)(F)F)ccc45)C3=O)C[C@@H]21.[Cl-]
InChIInChI=1S/C26H24F3N3O3S.ClH/c1-35-20-4-2-3-16-17(20)7-5-14-12-31(13-19(14)16)9-10-32-24(33)23-22(30-25(32)34)18-8-6-15(26(27,28)29)11-21(18)36-23;/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,30,34);1H/t14-,19+;/m0./s1
InChIKeyOFIJQXSZQJKJFQ-OWRLQCHVSA-N
MW552.02 g/mol
LogP1.37
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride (PubChem CID 10530731) has the molecular formula C26H25ClF3N3O3S and a molecular weight of 552.02 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-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
PubChem CID10530731
Molecular FormulaC26H25ClF3N3O3S
Molecular Weight552.02 g/mol
Exact Mass551.13
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
SMILESCOc1cccc2c1CC[C@H]1CN(CCN3C(=O)[NH2+]c4c(sc5cc(C(F)(F)F)ccc45)C3=O)C[C@@H]21.[Cl-]
InChIInChI=1S/C26H24F3N3O3S.ClH/c1-35-20-4-2-3-16-17(20)7-5-14-12-31(13-19(14)16)9-10-32-24(33)23-22(30-25(32)34)18-8-6-15(26(27,28)29)11-21(18)36-23;/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,30,34);1H/t14-,19+;/m0./s1
InChIKeyOFIJQXSZQJKJFQ-OWRLQCHVSA-N
XLogP1.37
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.02
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride with MolForge

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Related Compounds

3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10648541
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
11-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-4-chloro-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-10,12-dione
CID 101432033
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10718317
3-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 102005126
3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 10502807
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
CID 10526419
2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
(3aS,9bS)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-2-ium chloride
CID 10847615
(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54374242
(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10614708

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-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride (CID 10530731) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride.
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-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride is COc1cccc2c1CC[C@H]1CN(CCN3C(=O)[NH2+]c4c(sc5cc(C(F)(F)F)ccc45)C3=O)C[C@@H]21.[Cl-].
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride?
The InChIKey is OFIJQXSZQJKJFQ-OWRLQCHVSA-N. The full InChI is InChI=1S/C26H24F3N3O3S.ClH/c1-35-20-4-2-3-16-17(20)7-5-14-12-31(13-19(14)16)9-10-32-24(33)23-22(30-25(32)34)18-8-6-15(26(27,28)29)11-21(18)36-23;/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,30,34);1H/t14-,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]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride has a molecular weight of 552.02 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride is sourced from PubChem (CID 10530731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).