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

C19H27NO2S — CID 130398924

IUPAC5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1
InChIInChI=1S/C19H27NO2S/c1-19(2)9-8-15-14(10-19)16(18(21)22)17(23-15)13-7-5-4-6-12(13)11-20-3/h20H,4-11H2,1-3H3,(H,21,22)
InChIKeyJZYGNHBTFUCOSM-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.51
Rot. Bonds4

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

5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398924) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398924
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1
InChIInChI=1S/C19H27NO2S/c1-19(2)9-8-15-14(10-19)16(18(21)22)17(23-15)13-7-5-4-6-12(13)11-20-3/h20H,4-11H2,1-3H3,(H,21,22)
InChIKeyJZYGNHBTFUCOSM-UHFFFAOYSA-N
XLogP4.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.51
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-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398924) is 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCCC1.
What is the InChIKey of 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is JZYGNHBTFUCOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-19(2)9-8-15-14(10-19)16(18(21)22)17(23-15)13-7-5-4-6-12(13)11-20-3/h20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 333.50 g/mol, XLogP of 4.51, 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-[2-(methylaminomethyl)cyclohexen-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).