(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H18N2O2S2 — CID 43597542

IUPAC(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8-5-12(9(2)17-8)18(15,16)14-4-3-10-6-13-7-11(10)14/h5,10-11,13H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyTXVQXKPLJTXTDO-WDEREUQCSA-N
MW286.42 g/mol
LogP1.35
Rot. Bonds2

About (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597542) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597542
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8-5-12(9(2)17-8)18(15,16)14-4-3-10-6-13-7-11(10)14/h5,10-11,13H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyTXVQXKPLJTXTDO-WDEREUQCSA-N
XLogP1.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210855
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2-pyrrolidin-2-ylpiperidine
CID 63256423
(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597671
(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597628
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-methylpiperidin-4-amine
CID 119979998
methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
CID 43597562
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103100547
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597642

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597542) is (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cc1cc(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)s1.
What is the InChIKey of (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is TXVQXKPLJTXTDO-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-8-5-12(9(2)17-8)18(15,16)14-4-3-10-6-13-7-11(10)14/h5,10-11,13H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 286.42 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).