2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H19NO3S — CID 145031631

IUPAC2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(C#N)cc3CO)c(C(=O)O)c2C1
InChIInChI=1S/C19H19NO3S/c1-19(2)6-5-15-14(8-19)16(18(22)23)17(24-15)13-4-3-11(9-20)7-12(13)10-21/h3-4,7,21H,5-6,8,10H2,1-2H3,(H,22,23)
InChIKeyYQMIUKVRTBKIII-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.99
Rot. Bonds3

About 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031631) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031631
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(C#N)cc3CO)c(C(=O)O)c2C1
InChIInChI=1S/C19H19NO3S/c1-19(2)6-5-15-14(8-19)16(18(22)23)17(24-15)13-4-3-11(9-20)7-12(13)10-21/h3-4,7,21H,5-6,8,10H2,1-2H3,(H,22,23)
InChIKeyYQMIUKVRTBKIII-UHFFFAOYSA-N
XLogP3.99
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
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-[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-[(2R)-2-(aminooxymethyl)pyrrolidin-1-yl]-5-cyanophenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403309
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403202
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031631) is 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccc(C#N)cc3CO)c(C(=O)O)c2C1.
What is the InChIKey of 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is YQMIUKVRTBKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-19(2)6-5-15-14(8-19)16(18(22)23)17(24-15)13-4-3-11(9-20)7-12(13)10-21/h3-4,7,21H,5-6,8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).