2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid

C23H25NO2S — CID 67828103

IUPAC2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCCc1nc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)ccc1C(=O)O
InChIInChI=1S/C23H25NO2S/c1-6-19-17(21(25)26)11-10-16(24-19)9-7-15-8-12-18-20(13-15)27-23(4,5)14-22(18,2)3/h8,10-13H,6,14H2,1-5H3,(H,25,26)
InChIKeyHTEYHKMWTUMQOW-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.29
Rot. Bonds2

About 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid

2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid (PubChem CID 67828103) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid
PubChem CID67828103
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCCc1nc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)ccc1C(=O)O
InChIInChI=1S/C23H25NO2S/c1-6-19-17(21(25)26)11-10-16(24-19)9-7-15-8-12-18-20(13-15)27-23(4,5)14-22(18,2)3/h8,10-13H,6,14H2,1-5H3,(H,25,26)
InChIKeyHTEYHKMWTUMQOW-UHFFFAOYSA-N
XLogP5.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid (CID 67828103) is 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid is CCc1nc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid?
The InChIKey is HTEYHKMWTUMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-6-19-17(21(25)26)11-10-16(24-19)9-7-15-8-12-18-20(13-15)27-23(4,5)14-22(18,2)3/h8,10-13H,6,14H2,1-5H3,(H,25,26).
What are the key properties of 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid?
2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid has a molecular weight of 379.53 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67828103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).