(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H18N4OS — CID 125021075

IUPAC(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCNc1cncc([C@H]2CCCN2C(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C16H18N4OS/c1-17-15-11-18-10-13(19-15)14-5-2-8-20(14)16(21)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,17,19)/b7-6+/t14-/m1/s1
InChIKeyYHEYSYWXSDTALC-PSKZRQQASA-N
MW314.41 g/mol
LogP2.96
Rot. Bonds4

About (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 125021075) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID125021075
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCNc1cncc([C@H]2CCCN2C(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C16H18N4OS/c1-17-15-11-18-10-13(19-15)14-5-2-8-20(14)16(21)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,17,19)/b7-6+/t14-/m1/s1
InChIKeyYHEYSYWXSDTALC-PSKZRQQASA-N
XLogP2.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127246960
1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136838
1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 124986769
N-methyl-6-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]pyrazin-2-amine
CID 132776032
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 127246993
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
3-(2-fluorophenyl)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 127246974
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124997340

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 125021075) is (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CNc1cncc([C@H]2CCCN2C(=O)/C=C/c2cccs2)n1.
What is the InChIKey of (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is YHEYSYWXSDTALC-PSKZRQQASA-N. The full InChI is InChI=1S/C16H18N4OS/c1-17-15-11-18-10-13(19-15)14-5-2-8-20(14)16(21)7-6-12-4-3-9-22-12/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,17,19)/b7-6+/t14-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 314.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 125021075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).