[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate

C19H19N3O5S2 — CID 155425213

IUPAC[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
SMILESNC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4cccs4)ccc23)C1
InChIInChI=1S/C19H19N3O5S2/c20-13-6-9-22(11-13)29(25,26)17-5-1-3-15-14(17)7-8-21(18(15)23)12-27-19(24)16-4-2-10-28-16/h1-5,7-8,10,13H,6,9,11-12,20H2
InChIKeyQHHVGYYPLSAICC-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.60
Rot. Bonds5

About [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate

[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate (PubChem CID 155425213) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
PubChem CID155425213
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
SMILESNC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4cccs4)ccc23)C1
InChIInChI=1S/C19H19N3O5S2/c20-13-6-9-22(11-13)29(25,26)17-5-1-3-15-14(17)7-8-21(18(15)23)12-27-19(24)16-4-2-10-28-16/h1-5,7-8,10,13H,6,9,11-12,20H2
InChIKeyQHHVGYYPLSAICC-UHFFFAOYSA-N
XLogP1.60
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
CID 155425042
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
CID 155425282
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
CID 167037689
[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425064
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
CID 178027506

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate (CID 155425213) is [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate is NC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4cccs4)ccc23)C1.
What is the InChIKey of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate?
The InChIKey is QHHVGYYPLSAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c20-13-6-9-22(11-13)29(25,26)17-5-1-3-15-14(17)7-8-21(18(15)23)12-27-19(24)16-4-2-10-28-16/h1-5,7-8,10,13H,6,9,11-12,20H2.
What are the key properties of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate?
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 155425213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).