4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C15H18N2O4S — CID 70071903

IUPAC4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(C(=O)CCc3ccsc3)CC(=O)N21
InChIInChI=1S/C15H18N2O4S/c18-13(4-1-10-5-6-22-9-10)16-7-11-2-3-12(15(20)21)17(11)14(19)8-16/h5-6,9,11-12H,1-4,7-8H2,(H,20,21)
InChIKeyZTNPESQDSGSOBG-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.97
Rot. Bonds4

About 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 70071903) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID70071903
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(C(=O)CCc3ccsc3)CC(=O)N21
InChIInChI=1S/C15H18N2O4S/c18-13(4-1-10-5-6-22-9-10)16-7-11-2-3-12(15(20)21)17(11)14(19)8-16/h5-6,9,11-12H,1-4,7-8H2,(H,20,21)
InChIKeyZTNPESQDSGSOBG-UHFFFAOYSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 70069469
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
CID 95967677
(2R)-1-[1-(3-thiophen-3-ylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95299250
2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine
CID 18788277
1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
CID 72919898
N-ethyl-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-sulfonamide
CID 75440596
(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 54027358

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 70071903) is 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)C1CCC2CN(C(=O)CCc3ccsc3)CC(=O)N21.
What is the InChIKey of 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is ZTNPESQDSGSOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-13(4-1-10-5-6-22-9-10)16-7-11-2-3-12(15(20)21)17(11)14(19)8-16/h5-6,9,11-12H,1-4,7-8H2,(H,20,21).
What are the key properties of 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70071903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).