N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline

C23H20N4OS — CID 90287394

IUPACN,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1
InChIInChI=1S/C23H20N4OS/c1-27(2)19-9-6-17(7-10-19)8-11-20-23(26-22-16-29-15-21(22)25-20)28-14-12-18-5-3-4-13-24-18/h3-7,9-10,13,15-16H,12,14H2,1-2H3
InChIKeyOMRPPLQSCJPAJY-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.17
Rot. Bonds5

About N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline

N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline (PubChem CID 90287394) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
PubChem CID90287394
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1
InChIInChI=1S/C23H20N4OS/c1-27(2)19-9-6-17(7-10-19)8-11-20-23(26-22-16-29-15-21(22)25-20)28-14-12-18-5-3-4-13-24-18/h3-7,9-10,13,15-16H,12,14H2,1-2H3
InChIKeyOMRPPLQSCJPAJY-UHFFFAOYSA-N
XLogP4.17
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine
CID 90287381
4-[2-[3-[2-(dimethylamino)ethoxy]thieno[3,4-b]pyrazin-2-yl]ethynyl]-N,N-dimethylaniline
CID 90287266
1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one
CID 90287238
N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine
CID 90287440
1-[2-[2-(2-phenylethynyl)thieno[3,4-b]pyrazin-3-yl]oxyethyl]imidazolidin-2-one
CID 90287407
2-[2-[2-[2-(3-fluorophenyl)ethynyl]thieno[3,4-b]pyrazin-3-yl]oxyethoxy]-N,N-dimethylethanamine
CID 90287272
2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine
CID 90287231
1-[2-[3-[2-[4-(dimethylamino)phenyl]ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxyethyl]pyrrolidin-2-one
CID 71622559
3-[2-[2-[2-(dimethylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline
CID 142692480
N-propan-2-yl-N-(2-pyridin-2-ylethoxy)propan-2-amine
CID 19697050
N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
CID 142692272
3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline
CID 142692398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline (CID 90287394) is N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline is CN(C)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The InChIKey is OMRPPLQSCJPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-27(2)19-9-6-17(7-10-19)8-11-20-23(26-22-16-29-15-21(22)25-20)28-14-12-18-5-3-4-13-24-18/h3-7,9-10,13,15-16H,12,14H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline has a molecular weight of 400.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline is sourced from PubChem (CID 90287394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).