2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C33H32O2S — CID 159962623

IUPAC2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCCCc1cc(-c2ccc3c(c2)Cc2ccccc2-3)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C33H32O2S/c1-4-7-22-16-20(21-10-12-26-24(17-21)18-23-8-5-6-9-25(23)26)11-13-27(22)31-30(32(34)35)28-19-33(2,3)15-14-29(28)36-31/h5-6,8-13,16-17H,4,7,14-15,18-19H2,1-3H3,(H,34,35)
InChIKeyODNJKTYZKBJZIS-UHFFFAOYSA-N
MW492.68 g/mol
LogP8.82
Rot. Bonds5

About 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 159962623) has the molecular formula C33H32O2S and a molecular weight of 492.68 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID159962623
Molecular FormulaC33H32O2S
Molecular Weight492.68 g/mol
Exact Mass492.21
IUPAC Name2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCCCc1cc(-c2ccc3c(c2)Cc2ccccc2-3)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C33H32O2S/c1-4-7-22-16-20(21-10-12-26-24(17-21)18-23-8-5-6-9-25(23)26)11-13-27(22)31-30(32(34)35)28-19-33(2,3)15-14-29(28)36-31/h5-6,8-13,16-17H,4,7,14-15,18-19H2,1-3H3,(H,34,35)
InChIKeyODNJKTYZKBJZIS-UHFFFAOYSA-N
XLogP8.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399241
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 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 159962623) is 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CCCc1cc(-c2ccc3c(c2)Cc2ccccc2-3)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is ODNJKTYZKBJZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O2S/c1-4-7-22-16-20(21-10-12-26-24(17-21)18-23-8-5-6-9-25(23)26)11-13-27(22)31-30(32(34)35)28-19-33(2,3)15-14-29(28)36-31/h5-6,8-13,16-17H,4,7,14-15,18-19H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 492.68 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 159962623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).