5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H27NO2S — CID 130399080

IUPAC5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H27NO2S/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(22-14)12-6-4-5-11(12)10-19-3/h11-12,19H,4-10H2,1-3H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyWAOYUPCYOWATEK-VXGBXAGGSA-N
MW321.49 g/mol
LogP4.06
Rot. Bonds4

About 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399080) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399080
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H27NO2S/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(22-14)12-6-4-5-11(12)10-19-3/h11-12,19H,4-10H2,1-3H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyWAOYUPCYOWATEK-VXGBXAGGSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399080) is 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNC[C@H]1CCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is WAOYUPCYOWATEK-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(22-14)12-6-4-5-11(12)10-19-3/h11-12,19H,4-10H2,1-3H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 321.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).