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

C19H21NO3S — CID 130398886

IUPAC5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC(=O)c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H21NO3S/c1-19(2)9-8-14-13(10-19)15(18(22)23)16(24-14)11-6-4-5-7-12(11)17(21)20-3/h4-7H,8-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRBTHMNJABFHDDB-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.99
Rot. Bonds3

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

5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398886) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398886
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC(=O)c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H21NO3S/c1-19(2)9-8-14-13(10-19)15(18(22)23)16(24-14)11-6-4-5-7-12(11)17(21)20-3/h4-7H,8-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRBTHMNJABFHDDB-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399241
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399220
2-[2-[(3R)-3-[amino(methyl)amino]pyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403092
5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031655
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398822
2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398850

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398886) is 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNC(=O)c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is RBTHMNJABFHDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-19(2)9-8-14-13(10-19)15(18(22)23)16(24-14)11-6-4-5-7-12(11)17(21)20-3/h4-7H,8-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).