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

C24H26N2O4S — CID 58147658

IUPACethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(NC(=O)C(C)C)cc1-2
InChIInChI=1S/C24H26N2O4S/c1-5-30-24(28)19-13-17(21-7-6-10-31-21)22-16-12-18(25-23(27)14(2)3)20(29-4)11-15(16)8-9-26(19)22/h6-7,10-14H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyRQGOPCGYXIHPEY-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.22
Rot. Bonds6

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

ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147658) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147658
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Nameethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(NC(=O)C(C)C)cc1-2
InChIInChI=1S/C24H26N2O4S/c1-5-30-24(28)19-13-17(21-7-6-10-31-21)22-16-12-18(25-23(27)14(2)3)20(29-4)11-15(16)8-9-26(19)22/h6-7,10-14H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyRQGOPCGYXIHPEY-UHFFFAOYSA-N
XLogP5.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147658) is ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(NC(=O)C(C)C)cc1-2.
What is the InChIKey of ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is RQGOPCGYXIHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-5-30-24(28)19-13-17(21-7-6-10-31-21)22-16-12-18(25-23(27)14(2)3)20(29-4)11-15(16)8-9-26(19)22/h6-7,10-14H,5,8-9H2,1-4H3,(H,25,27).
What are the key properties of ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).