4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H18N2S — CID 66210690

IUPAC4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ccsc1
InChIInChI=1S/C12H18N2S/c1-9-12-5-13-4-11(12)7-14(9)6-10-2-3-15-8-10/h2-3,8-9,11-13H,4-7H2,1H3
InChIKeyBCJJMGDNXAQCCE-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.79
Rot. Bonds2

About 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210690) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210690
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ccsc1
InChIInChI=1S/C12H18N2S/c1-9-12-5-13-4-11(12)7-14(9)6-10-2-3-15-8-10/h2-3,8-9,11-13H,4-7H2,1H3
InChIKeyBCJJMGDNXAQCCE-UHFFFAOYSA-N
XLogP1.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-thiophen-3-ylethanone
CID 66212657
5-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213217
3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 66208449
5-[(3,5-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 105404951
4-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211275
4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 113242470
4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212254
4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208651
(2S)-2-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 82755314
5-[(2-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210692
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79701186

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210690) is 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1ccsc1.
What is the InChIKey of 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BCJJMGDNXAQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9-12-5-13-4-11(12)7-14(9)6-10-2-3-15-8-10/h2-3,8-9,11-13H,4-7H2,1H3.
What are the key properties of 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 222.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).