ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C22H21NO4S — CID 58147720

IUPACethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(C(C)=O)cc1-2
InChIInChI=1S/C22H21NO4S/c1-4-27-22(25)18-12-17(20-6-5-9-28-20)21-16-11-15(13(2)24)19(26-3)10-14(16)7-8-23(18)21/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyOCJVKBCMFILATJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.83
Rot. Bonds5

About ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147720) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147720
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(C(C)=O)cc1-2
InChIInChI=1S/C22H21NO4S/c1-4-27-22(25)18-12-17(20-6-5-9-28-20)21-16-11-15(13(2)24)19(26-3)10-14(16)7-8-23(18)21/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyOCJVKBCMFILATJ-UHFFFAOYSA-N
XLogP4.83
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147720) is ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(C(C)=O)cc1-2.
What is the InChIKey of ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is OCJVKBCMFILATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-22(25)18-12-17(20-6-5-9-28-20)21-16-11-15(13(2)24)19(26-3)10-14(16)7-8-23(18)21/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).