6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

C18H22N2O2S — CID 118238555

IUPAC6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1c(Nc2ccc(C(=O)O)cn2)sc2c1C(C)(C)CCC2C
InChIInChI=1S/C18H22N2O2S/c1-10-7-8-18(3,4)14-11(2)16(23-15(10)14)20-13-6-5-12(9-19-13)17(21)22/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyUJIQQPQYZIJUEB-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.07
Rot. Bonds3

About 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 118238555) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID118238555
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1c(Nc2ccc(C(=O)O)cn2)sc2c1C(C)(C)CCC2C
InChIInChI=1S/C18H22N2O2S/c1-10-7-8-18(3,4)14-11(2)16(23-15(10)14)20-13-6-5-12(9-19-13)17(21)22/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyUJIQQPQYZIJUEB-UHFFFAOYSA-N
XLogP5.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (CID 118238555) is 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is Cc1c(Nc2ccc(C(=O)O)cn2)sc2c1C(C)(C)CCC2C.
What is the InChIKey of 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is UJIQQPQYZIJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-10-7-8-18(3,4)14-11(2)16(23-15(10)14)20-13-6-5-12(9-19-13)17(21)22/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4,4,7-tetramethyl-6,7-dihydro-5H-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118238555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).