[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate

C22H23N3O5S2 — CID 167037689

IUPAC[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
SMILESCc1csc(C(=O)OCn2ccc3c(S(=O)(=O)N4CCC(N)C45CC5)cccc3c2=O)c1
InChIInChI=1S/C22H23N3O5S2/c1-14-11-17(31-12-14)21(27)30-13-24-9-5-15-16(20(24)26)3-2-4-18(15)32(28,29)25-10-6-19(23)22(25)7-8-22/h2-5,9,11-12,19H,6-8,10,13,23H2,1H3
InChIKeyFPXPIUWFHOCUQM-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.44
Rot. Bonds5

About [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate

[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate (PubChem CID 167037689) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
PubChem CID167037689
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
SMILESCc1csc(C(=O)OCn2ccc3c(S(=O)(=O)N4CCC(N)C45CC5)cccc3c2=O)c1
InChIInChI=1S/C22H23N3O5S2/c1-14-11-17(31-12-14)21(27)30-13-24-9-5-15-16(20(24)26)3-2-4-18(15)32(28,29)25-10-6-19(23)22(25)7-8-22/h2-5,9,11-12,19H,6-8,10,13,23H2,1H3
InChIKeyFPXPIUWFHOCUQM-UHFFFAOYSA-N
XLogP2.44
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate?
The IUPAC name of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate (CID 167037689) is [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate.
What is the SMILES notation for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate?
The canonical SMILES for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate is Cc1csc(C(=O)OCn2ccc3c(S(=O)(=O)N4CCC(N)C45CC5)cccc3c2=O)c1.
What is the InChIKey of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate?
The InChIKey is FPXPIUWFHOCUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-14-11-17(31-12-14)21(27)30-13-24-9-5-15-16(20(24)26)3-2-4-18(15)32(28,29)25-10-6-19(23)22(25)7-8-22/h2-5,9,11-12,19H,6-8,10,13,23H2,1H3.
What are the key properties of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate?
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate is sourced from PubChem (CID 167037689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).