(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C13H20N2O2S2 — CID 97377270

IUPAC(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1
InChIInChI=1S/C13H20N2O2S2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyZQTFENNJQRZJAR-YPMHNXCESA-N
MW300.45 g/mol
LogP1.60
Rot. Bonds3

About (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97377270) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97377270
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1
InChIInChI=1S/C13H20N2O2S2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyZQTFENNJQRZJAR-YPMHNXCESA-N
XLogP1.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339333
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
1-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546734
6-methylsulfonyl-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850669
(1R,8aS)-1-cyclohexyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124749486
3-propan-2-yl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939527
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-thiophen-2-ylpropan-2-amine
CID 79611861
(3aR,7aS)-N,N-dimethyl-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide
CID 97377229
2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163180318
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]azepane-1-sulfonamide
CID 131895476
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97377270) is (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1.
What is the InChIKey of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is ZQTFENNJQRZJAR-YPMHNXCESA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 300.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97377270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).