methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate

C16H20N4O2S — CID 126820977

IUPACmethyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(c2cccs2)N2CCCC2)cn1
InChIInChI=1S/C16H20N4O2S/c1-22-16(21)12-9-18-15(11-17-12)19-10-13(14-5-4-8-23-14)20-6-2-3-7-20/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,18,19)
InChIKeyCULKRNIAYKWIMD-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.57
Rot. Bonds6

About methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate

methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate (PubChem CID 126820977) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate
PubChem CID126820977
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(c2cccs2)N2CCCC2)cn1
InChIInChI=1S/C16H20N4O2S/c1-22-16(21)12-9-18-15(11-17-12)19-10-13(14-5-4-8-23-14)20-6-2-3-7-20/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,18,19)
InChIKeyCULKRNIAYKWIMD-UHFFFAOYSA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate (CID 126820977) is methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NCC(c2cccs2)N2CCCC2)cn1.
What is the InChIKey of methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate?
The InChIKey is CULKRNIAYKWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-22-16(21)12-9-18-15(11-17-12)19-10-13(14-5-4-8-23-14)20-6-2-3-7-20/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,18,19).
What are the key properties of methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate?
methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 126820977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).