(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C21H22N4O2S — CID 133117039

IUPAC(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nc(N2C[C@H]3CN(Cc4ccccc4)C[C@@]3(C(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C21H22N4O2S/c1-14-22-18(17-7-8-28-19(17)23-14)25-11-16-10-24(9-15-5-3-2-4-6-15)12-21(16,13-25)20(26)27/h2-8,16H,9-13H2,1H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyBQMAEWSDBRIJNK-IIBYNOLFSA-N
MW394.50 g/mol
LogP3.02
Rot. Bonds4

About (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133117039) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133117039
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nc(N2C[C@H]3CN(Cc4ccccc4)C[C@@]3(C(=O)O)C2)c2ccsc2n1
InChIInChI=1S/C21H22N4O2S/c1-14-22-18(17-7-8-28-19(17)23-14)25-11-16-10-24(9-15-5-3-2-4-6-15)12-21(16,13-25)20(26)27/h2-8,16H,9-13H2,1H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyBQMAEWSDBRIJNK-IIBYNOLFSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134401
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
(3aS,7aR)-5-methyl-2-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70728579
methyl 2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 72839733
4-(azepan-1-yl)-2-methylthieno[2,3-d]pyrimidine
CID 2238996
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72863348
1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol
CID 135103015
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116768

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133117039) is (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1nc(N2C[C@H]3CN(Cc4ccccc4)C[C@@]3(C(=O)O)C2)c2ccsc2n1.
What is the InChIKey of (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BQMAEWSDBRIJNK-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-22-18(17-7-8-28-19(17)23-14)25-11-16-10-24(9-15-5-3-2-4-6-15)12-21(16,13-25)20(26)27/h2-8,16H,9-13H2,1H3,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133117039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).