1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one

C14H14N2OS — CID 168671941

IUPAC1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc2ccncc12
InChIInChI=1S/C14H14N2OS/c17-14-6-10(9-18)8-16(14)13-3-1-2-11-4-5-15-7-12(11)13/h1-5,7,10,18H,6,8-9H2
InChIKeyYNZIGCCJGZYZOG-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.52
Rot. Bonds2

About 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one

1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671941) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671941
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc2ccncc12
InChIInChI=1S/C14H14N2OS/c17-14-6-10(9-18)8-16(14)13-3-1-2-11-4-5-15-7-12(11)13/h1-5,7,10,18H,6,8-9H2
InChIKeyYNZIGCCJGZYZOG-UHFFFAOYSA-N
XLogP2.52
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
CID 168689587
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
1-(3-iodo-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671787
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
CID 168695069
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672276

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671941) is 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cccc2ccncc12.
What is the InChIKey of 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YNZIGCCJGZYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-14-6-10(9-18)8-16(14)13-3-1-2-11-4-5-15-7-12(11)13/h1-5,7,10,18H,6,8-9H2.
What are the key properties of 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one?
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 258.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).