(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

C19H24N2O2S2 — CID 97381142

IUPAC(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@H]12
InChIInChI=1S/C19H24N2O2S2/c1-25(22,23)21-11-9-19(17-5-3-2-4-6-17)8-10-20(14-18(19)21)13-16-7-12-24-15-16/h2-7,12,15,18H,8-11,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyFXEJWHSMKKIATG-RBUKOAKNSA-N
MW376.55 g/mol
LogP2.93
Rot. Bonds4

About (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine

(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (PubChem CID 97381142) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
PubChem CID97381142
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
SMILESCS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@H]12
InChIInChI=1S/C19H24N2O2S2/c1-25(22,23)21-11-9-19(17-5-3-2-4-6-17)8-10-20(14-18(19)21)13-16-7-12-24-15-16/h2-7,12,15,18H,8-11,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyFXEJWHSMKKIATG-RBUKOAKNSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 97381124
6-(cyclopropylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 134070679
(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 97381136
(3aR,7aS)-1-methylsulfonyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 124783587
1-methyl-4-phenyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653046
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
CID 146223858
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 131643867
N-ethyl-1-(thiophen-3-ylmethyl)pyrrolidine-3-sulfonamide
CID 75518432
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The IUPAC name of (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine (CID 97381142) is (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CCN(Cc3ccsc3)C[C@H]12.
What is the InChIKey of (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
The InChIKey is FXEJWHSMKKIATG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-25(22,23)21-11-9-19(17-5-3-2-4-6-17)8-10-20(14-18(19)21)13-16-7-12-24-15-16/h2-7,12,15,18H,8-11,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine?
(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine has a molecular weight of 376.55 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 97381142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).