2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine

C21H21N3O2S — CID 90287231

IUPAC2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine
SMILESCOc1ccc(C#Cc2nc3cscc3nc2OCCN2CCCC2)cc1
InChIInChI=1S/C21H21N3O2S/c1-25-17-7-4-16(5-8-17)6-9-18-21(23-20-15-27-14-19(20)22-18)26-13-12-24-10-2-3-11-24/h4-5,7-8,14-15H,2-3,10-13H2,1H3
InChIKeyDTZOFAJWZSEZTD-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.57
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine

2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine (PubChem CID 90287231) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine
PubChem CID90287231
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine
SMILESCOc1ccc(C#Cc2nc3cscc3nc2OCCN2CCCC2)cc1
InChIInChI=1S/C21H21N3O2S/c1-25-17-7-4-16(5-8-17)6-9-18-21(23-20-15-27-14-19(20)22-18)26-13-12-24-10-2-3-11-24/h4-5,7-8,14-15H,2-3,10-13H2,1H3
InChIKeyDTZOFAJWZSEZTD-UHFFFAOYSA-N
XLogP3.57
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.57
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

N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
CID 90287264
N,N-dimethyl-4-[2-[3-(3-pyrrolidin-1-ylpropoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
CID 90287261
3-[2-(4-methoxyphenyl)ethynyl]-2-(2-pyrrolidin-1-ylethoxy)pyrido[2,3-b]pyrazine
CID 71622699
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-[2-(2-phenylethynyl)thieno[3,4-b]pyrazin-3-yl]oxyethyl]imidazolidin-2-one
CID 90287407
3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)-6,7-dihydropyrido[2,3-b]pyrazine
CID 163254608
3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine
CID 46216425
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]thiophene-3-carbonitrile
CID 58338572
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]methanol
CID 60768510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine (CID 90287231) is 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine is COc1ccc(C#Cc2nc3cscc3nc2OCCN2CCCC2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine?
The InChIKey is DTZOFAJWZSEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-25-17-7-4-16(5-8-17)6-9-18-21(23-20-15-27-14-19(20)22-18)26-13-12-24-10-2-3-11-24/h4-5,7-8,14-15H,2-3,10-13H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine?
2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine has a molecular weight of 379.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine is sourced from PubChem (CID 90287231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).