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

C26H31N3S2 — CID 130239535

IUPAC3-(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
SMILESC=C(C)c1c(-c2cc(C#N)ccc2N2CC3CN(S)CC3C2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C26H31N3S2/c1-16(2)24-21-10-26(3,4)8-7-23(21)31-25(24)20-9-17(11-27)5-6-22(20)28-12-18-14-29(30)15-19(18)13-28/h5-6,9,18-19,30H,1,7-8,10,12-15H2,2-4H3
InChIKeyKISNODWVWHVECW-UHFFFAOYSA-N
MW449.69 g/mol
LogP6.05
Rot. Bonds3

About 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

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 (PubChem CID 130239535) has the molecular formula C26H31N3S2 and a molecular weight of 449.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID130239535
Molecular FormulaC26H31N3S2
Molecular Weight449.69 g/mol
Exact Mass449.20
IUPAC Name3-(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
SMILESC=C(C)c1c(-c2cc(C#N)ccc2N2CC3CN(S)CC3C2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C26H31N3S2/c1-16(2)24-21-10-26(3,4)8-7-23(21)31-25(24)20-9-17(11-27)5-6-22(20)28-12-18-14-29(30)15-19(18)13-28/h5-6,9,18-19,30H,1,7-8,10,12-15H2,2-4H3
InChIKeyKISNODWVWHVECW-UHFFFAOYSA-N
XLogP6.05
TPSA30.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399009
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
1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240361
N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide
CID 130239785
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
CID 162368223
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1c(-c2cc(C#N)ccc2N2CC3CN(S)CC3C2)sc2c1CC(C)(C)CC2.
What is the InChIKey of 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?
The InChIKey is KISNODWVWHVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3S2/c1-16(2)24-21-10-26(3,4)8-7-23(21)31-25(24)20-9-17(11-27)5-6-22(20)28-12-18-14-29(30)15-19(18)13-28/h5-6,9,18-19,30H,1,7-8,10,12-15H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 449.69 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130239535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).