(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

C12H17N3O2S — CID 124779706

IUPAC(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@H]2NCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C12H17N3O2S/c16-18(17)8-11-12(9-18)15(5-4-14-11)7-10-2-1-3-13-6-10/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12+/m1/s1
InChIKeyQORQAYLOYUZFNJ-NEPJUHHUSA-N
MW267.35 g/mol
LogP-0.35
Rot. Bonds2

About (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 124779706) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID124779706
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@H]2NCCN(Cc3cccnc3)[C@H]2C1
InChIInChI=1S/C12H17N3O2S/c16-18(17)8-11-12(9-18)15(5-4-14-11)7-10-2-1-3-13-6-10/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12+/m1/s1
InChIKeyQORQAYLOYUZFNJ-NEPJUHHUSA-N
XLogP-0.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7aR)-4-[(4-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide;dihydrochloride
CID 112706821
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
(4aR,7aS)-4-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727755
(4aS,7aR)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164642087
tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896535
[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 70746105
3-[2-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72928738
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide (CID 124779706) is (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@H]2NCCN(Cc3cccnc3)[C@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is QORQAYLOYUZFNJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-18(17)8-11-12(9-18)15(5-4-14-11)7-10-2-1-3-13-6-10/h1-3,6,11-12,14H,4-5,7-9H2/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 267.35 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 124779706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).