1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one

C23H24N4O2S — CID 90287238

IUPAC1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCCN2CCCC2=O)cc1
InChIInChI=1S/C23H24N4O2S/c1-26(2)18-9-6-17(7-10-18)8-11-19-23(25-21-16-30-15-20(21)24-19)29-14-4-13-27-12-3-5-22(27)28/h6-7,9-10,15-16H,3-5,12-14H2,1-2H3
InChIKeyIRZSMRCQWISLDX-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.55
Rot. Bonds6

About 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one

1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one (PubChem CID 90287238) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one
PubChem CID90287238
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCCN2CCCC2=O)cc1
InChIInChI=1S/C23H24N4O2S/c1-26(2)18-9-6-17(7-10-18)8-11-19-23(25-21-16-30-15-20(21)24-19)29-14-4-13-27-12-3-5-22(27)28/h6-7,9-10,15-16H,3-5,12-14H2,1-2H3
InChIKeyIRZSMRCQWISLDX-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one (CID 90287238) is 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one is CN(C)c1ccc(C#Cc2nc3cscc3nc2OCCCN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one?
The InChIKey is IRZSMRCQWISLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-26(2)18-9-6-17(7-10-18)8-11-19-23(25-21-16-30-15-20(21)24-19)29-14-4-13-27-12-3-5-22(27)28/h6-7,9-10,15-16H,3-5,12-14H2,1-2H3.
What are the key properties of 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one?
1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one has a molecular weight of 420.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 90287238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).