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

C27H31NO2S — CID 130399092

IUPAC5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(CCc1ccccc1)Cc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C27H31NO2S/c1-27(2)15-13-23-22(17-27)24(26(29)30)25(31-23)21-12-8-7-11-20(21)18-28(3)16-14-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,29,30)
InChIKeyPGZFCRMNTMSBMN-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.30
Rot. Bonds7

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

5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399092) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399092
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(CCc1ccccc1)Cc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C27H31NO2S/c1-27(2)15-13-23-22(17-27)24(26(29)30)25(31-23)21-12-8-7-11-20(21)18-28(3)16-14-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,29,30)
InChIKeyPGZFCRMNTMSBMN-UHFFFAOYSA-N
XLogP6.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399092) is 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(CCc1ccccc1)Cc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is PGZFCRMNTMSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-27(2)15-13-23-22(17-27)24(26(29)30)25(31-23)21-12-8-7-11-20(21)18-28(3)16-14-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3,(H,29,30).
What are the key properties of 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 433.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).