2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline

C26H27NO2S — CID 69343415

IUPAC2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
SMILESCCCc1c(-c2csc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C26H27NO2S/c1-5-8-19-25(21-15-30-24-10-7-6-9-18(21)24)16(2)27-12-11-17-13-22(28-3)23(29-4)14-20(17)26(19)27/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3
InChIKeyRKWAIHWYWVHJFW-UHFFFAOYSA-N
MW417.57 g/mol
LogP6.87
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline

2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline (PubChem CID 69343415) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
PubChem CID69343415
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Name2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
SMILESCCCc1c(-c2csc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C26H27NO2S/c1-5-8-19-25(21-15-30-24-10-7-6-9-18(21)24)16(2)27-12-11-17-13-22(28-3)23(29-4)14-20(17)26(19)27/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3
InChIKeyRKWAIHWYWVHJFW-UHFFFAOYSA-N
XLogP6.87
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline (CID 69343415) is 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline is CCCc1c(-c2csc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline?
The InChIKey is RKWAIHWYWVHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-5-8-19-25(21-15-30-24-10-7-6-9-18(21)24)16(2)27-12-11-17-13-22(28-3)23(29-4)14-20(17)26(19)27/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline?
2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline has a molecular weight of 417.57 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 69343415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).