(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C15H14N4O2S — CID 97401822

IUPAC(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1cnccn1)N1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H14N4O2S/c20-14-12-8-18(15(21)13-5-16-2-3-17-13)6-10(12)7-19(14)11-1-4-22-9-11/h1-5,9-10,12H,6-8H2/t10-,12-/m0/s1
InChIKeyKXSZJWFKLFWZOD-JQWIXIFHSA-N
MW314.37 g/mol
LogP1.27
Rot. Bonds2

About (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401822) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401822
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1cnccn1)N1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1
InChIInChI=1S/C15H14N4O2S/c20-14-12-8-18(15(21)13-5-16-2-3-17-13)6-10(12)7-19(14)11-1-4-22-9-11/h1-5,9-10,12H,6-8H2/t10-,12-/m0/s1
InChIKeyKXSZJWFKLFWZOD-JQWIXIFHSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376757
(5S,9S)-9-methyl-7-(pyrazine-2-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 124831115
5-phenyl-2-(pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131659549
9-(pyrazine-2-carbonyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451112
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124916102
(3-azidoazetidin-1-yl)-pyrazin-2-ylmethanone
CID 121200757
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403168
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155879885
(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401822) is (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(c1cnccn1)N1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is KXSZJWFKLFWZOD-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-14-12-8-18(15(21)13-5-16-2-3-17-13)6-10(12)7-19(14)11-1-4-22-9-11/h1-5,9-10,12H,6-8H2/t10-,12-/m0/s1.
What are the key properties of (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 314.37 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).