2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C25H29N3O2S — CID 130398926

IUPAC2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC2CN(c3ccc(C#N)cc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)CC2C1
InChIInChI=1S/C25H29N3O2S/c1-25(2)7-6-21-19(9-25)22(24(29)30)23(31-21)18-8-15(10-26)4-5-20(18)28-13-16-11-27(3)12-17(16)14-28/h4-5,8,16-17H,6-7,9,11-14H2,1-3H3,(H,29,30)
InChIKeyGVKDYEZSXVQJHZ-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.50
Rot. Bonds3

About 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398926) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398926
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC2CN(c3ccc(C#N)cc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)CC2C1
InChIInChI=1S/C25H29N3O2S/c1-25(2)7-6-21-19(9-25)22(24(29)30)23(31-21)18-8-15(10-26)4-5-20(18)28-13-16-11-27(3)12-17(16)14-28/h4-5,8,16-17H,6-7,9,11-14H2,1-3H3,(H,29,30)
InChIKeyGVKDYEZSXVQJHZ-UHFFFAOYSA-N
XLogP4.50
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399009
3-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)-4-(5-sulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)benzonitrile
CID 130239535
2-[2-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031729
2-[2-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403309
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
5,5-dimethyl-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399029
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398825
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398926) is 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CC2CN(c3ccc(C#N)cc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)CC2C1.
What is the InChIKey of 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is GVKDYEZSXVQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-25(2)7-6-21-19(9-25)22(24(29)30)23(31-21)18-8-15(10-26)4-5-20(18)28-13-16-11-27(3)12-17(16)14-28/h4-5,8,16-17H,6-7,9,11-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 435.59 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).