2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H29NO2S — CID 130398929

IUPAC2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)CC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1
InChIInChI=1S/C20H29NO2S/c1-20(2)10-9-16-15(11-20)17(19(22)23)18(24-16)14-8-6-5-7-13(14)12-21(3)4/h5-12H2,1-4H3,(H,22,23)
InChIKeyCSQJLGMCCDGDEL-UHFFFAOYSA-N
MW347.52 g/mol
LogP4.85
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398929) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398929
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)CC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1
InChIInChI=1S/C20H29NO2S/c1-20(2)10-9-16-15(11-20)17(19(22)23)18(24-16)14-8-6-5-7-13(14)12-21(3)4/h5-12H2,1-4H3,(H,22,23)
InChIKeyCSQJLGMCCDGDEL-UHFFFAOYSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845
1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240656
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314
2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399307
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
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
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-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398929) is 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)CC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CSQJLGMCCDGDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-20(2)10-9-16-15(11-20)17(19(22)23)18(24-16)14-8-6-5-7-13(14)12-21(3)4/h5-12H2,1-4H3,(H,22,23).
What are the key properties of 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 347.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).