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

C16H16N4O2S — CID 124913216

IUPAC(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)cn1
InChIInChI=1S/C16H16N4O2S/c1-10-7-18-12(8-17-10)16(22)19-4-2-13-14(19)6-15(21)20(13)11-3-5-23-9-11/h3,5,7-9,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1
InChIKeyNHWMLKWLDXIDMI-KGLIPLIRSA-N
MW328.40 g/mol
LogP1.87
Rot. Bonds2

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

(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124913216) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124913216
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)cn1
InChIInChI=1S/C16H16N4O2S/c1-10-7-18-12(8-17-10)16(22)19-4-2-13-14(19)6-15(21)20(13)11-3-5-23-9-11/h3,5,7-9,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1
InChIKeyNHWMLKWLDXIDMI-KGLIPLIRSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124893542
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97403914
(3aR,6aS)-1-(2-methylbenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777156
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378477
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390
(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777155
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aR,6aS)-1-(furan-2-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386401
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-(6-methylpyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124521545
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863231

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124913216) is (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1cnc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)cn1.
What is the InChIKey of (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is NHWMLKWLDXIDMI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-7-18-12(8-17-10)16(22)19-4-2-13-14(19)6-15(21)20(13)11-3-5-23-9-11/h3,5,7-9,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 328.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).