5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine

C21H23NS — CID 67869684

IUPAC5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)nc1
InChIInChI=1S/C21H23NS/c1-15-6-9-17(22-13-15)10-7-16-8-11-19-18(12-16)20(2,3)14-21(4,5)23-19/h6,8-9,11-13H,14H2,1-5H3
InChIKeyLGWVWVOKXNFHGK-UHFFFAOYSA-N
MW321.49 g/mol
LogP5.34
Rot. Bonds

About 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine

5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine (PubChem CID 67869684) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine
PubChem CID67869684
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)nc1
InChIInChI=1S/C21H23NS/c1-15-6-9-17(22-13-15)10-7-16-8-11-19-18(12-16)20(2,3)14-21(4,5)23-19/h6,8-9,11-13H,14H2,1-5H3
InChIKeyLGWVWVOKXNFHGK-UHFFFAOYSA-N
XLogP5.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine?
The IUPAC name of 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine (CID 67869684) is 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine.
What is the SMILES notation for 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine?
The canonical SMILES for 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine is Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)nc1.
What is the InChIKey of 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine?
The InChIKey is LGWVWVOKXNFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS/c1-15-6-9-17(22-13-15)10-7-16-8-11-19-18(12-16)20(2,3)14-21(4,5)23-19/h6,8-9,11-13H,14H2,1-5H3.
What are the key properties of 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine?
5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine has a molecular weight of 321.49 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine is sourced from PubChem (CID 67869684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).