5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H19ClN2S — CID 79426863

IUPAC5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1cc(Cl)cs1
InChIInChI=1S/C13H19ClN2S/c1-13(2)12-5-15-4-9(12)6-16(13)7-11-3-10(14)8-17-11/h3,8-9,12,15H,4-7H2,1-2H3
InChIKeyDGFWBPJSRNLOOS-UHFFFAOYSA-N
MW270.83 g/mol
LogP2.83
Rot. Bonds2

About 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 79426863) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID79426863
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1cc(Cl)cs1
InChIInChI=1S/C13H19ClN2S/c1-13(2)12-5-15-4-9(12)6-16(13)7-11-3-10(14)8-17-11/h3,8-9,12,15H,4-7H2,1-2H3
InChIKeyDGFWBPJSRNLOOS-UHFFFAOYSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 79426863) is 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1Cc1cc(Cl)cs1.
What is the InChIKey of 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DGFWBPJSRNLOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-13(2)12-5-15-4-9(12)6-16(13)7-11-3-10(14)8-17-11/h3,8-9,12,15H,4-7H2,1-2H3.
What are the key properties of 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 270.83 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorothiophen-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 79426863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).