[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate

C23H21N3O5S — CID 155425388

IUPAC[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
SMILESNC1CCN(S(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1
InChIInChI=1S/C23H21N3O5S/c24-17-6-10-26(13-17)32(29)21-3-1-2-19-18(21)7-9-25(22(19)27)14-31-23(28)16-4-5-20-15(12-16)8-11-30-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2
InChIKeyCHEDTKRNDQAMCC-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.62
Rot. Bonds5

About [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate

[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate (PubChem CID 155425388) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
PubChem CID155425388
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
SMILESNC1CCN(S(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1
InChIInChI=1S/C23H21N3O5S/c24-17-6-10-26(13-17)32(29)21-3-1-2-19-18(21)7-9-25(22(19)27)14-31-23(28)16-4-5-20-15(12-16)8-11-30-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2
InChIKeyCHEDTKRNDQAMCC-UHFFFAOYSA-N
XLogP2.62
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate (CID 155425388) is [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate.
What is the SMILES notation for [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The canonical SMILES for [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate is NC1CCN(S(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1.
What is the InChIKey of [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The InChIKey is CHEDTKRNDQAMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c24-17-6-10-26(13-17)32(29)21-3-1-2-19-18(21)7-9-25(22(19)27)14-31-23(28)16-4-5-20-15(12-16)8-11-30-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2.
What are the key properties of [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate is sourced from PubChem (CID 155425388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).