(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C14H20N2O3S2 — CID 137341741

IUPAC(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c(C)s1
InChIInChI=1S/C14H20N2O3S2/c1-9-7-13(11(3)20-9)21(18,19)16-8-12-5-4-6-15(12)14(17)10(16)2/h7,10,12H,4-6,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyIRFQVHFWHONGKV-ZYHUDNBSSA-N
MW328.46 g/mol
LogP1.75
Rot. Bonds2

About (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137341741) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137341741
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c(C)s1
InChIInChI=1S/C14H20N2O3S2/c1-9-7-13(11(3)20-9)21(18,19)16-8-12-5-4-6-15(12)14(17)10(16)2/h7,10,12H,4-6,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyIRFQVHFWHONGKV-ZYHUDNBSSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,8aS)-2-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340027
(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084328
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337513
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile
CID 137344103
(3R,8aR)-2-(3-chloro-4-fluorophenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342865
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
(3R,8aR)-3-methyl-2-(4-pentylphenyl)sulfonyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340209
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,5-dimethylpiperazine
CID 63874056
(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methylpiperazine
CID 104975146
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137341741) is (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is Cc1cc(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c(C)s1.
What is the InChIKey of (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is IRFQVHFWHONGKV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-7-13(11(3)20-9)21(18,19)16-8-12-5-4-6-15(12)14(17)10(16)2/h7,10,12H,4-6,8H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 328.46 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137341741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).