2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C12H17N3OS — CID 121185472

IUPAC2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCN1CC2CN(C(=O)Nc3cccs3)CC2C1
InChIInChI=1S/C12H17N3OS/c1-14-5-9-7-15(8-10(9)6-14)12(16)13-11-3-2-4-17-11/h2-4,9-10H,5-8H2,1H3,(H,13,16)
InChIKeyGDJXVEDFKNLNFA-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.77
Rot. Bonds1

About 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 121185472) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID121185472
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCN1CC2CN(C(=O)Nc3cccs3)CC2C1
InChIInChI=1S/C12H17N3OS/c1-14-5-9-7-15(8-10(9)6-14)12(16)13-11-3-2-4-17-11/h2-4,9-10H,5-8H2,1H3,(H,13,16)
InChIKeyGDJXVEDFKNLNFA-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 121185472) is 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CN1CC2CN(C(=O)Nc3cccs3)CC2C1.
What is the InChIKey of 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is GDJXVEDFKNLNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-14-5-9-7-15(8-10(9)6-14)12(16)13-11-3-2-4-17-11/h2-4,9-10H,5-8H2,1H3,(H,13,16).
What are the key properties of 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-thiophen-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 121185472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).