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

C17H20N2O2S — CID 130239904

IUPAC2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(CN)nc3)c(C(=O)O)c2C1
InChIInChI=1S/C17H20N2O2S/c1-17(2)6-5-13-12(7-17)14(16(20)21)15(22-13)10-3-4-11(8-18)19-9-10/h3-4,9H,5-8,18H2,1-2H3,(H,20,21)
InChIKeyCSLYEXLVPIUZNM-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.48
Rot. Bonds3

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

2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239904) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239904
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(CN)nc3)c(C(=O)O)c2C1
InChIInChI=1S/C17H20N2O2S/c1-17(2)6-5-13-12(7-17)14(16(20)21)15(22-13)10-3-4-11(8-18)19-9-10/h3-4,9H,5-8,18H2,1-2H3,(H,20,21)
InChIKeyCSLYEXLVPIUZNM-UHFFFAOYSA-N
XLogP3.48
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239904) is 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccc(CN)nc3)c(C(=O)O)c2C1.
What is the InChIKey of 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CSLYEXLVPIUZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2)6-5-13-12(7-17)14(16(20)21)15(22-13)10-3-4-11(8-18)19-9-10/h3-4,9H,5-8,18H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).