ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate

C21H19NO2S — CID 91069523

IUPACethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)C=CS3)nc1
InChIInChI=1S/C21H19NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-14H,4H2,1-3H3
InChIKeyQQAIDNYLDUJAMD-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.56
Rot. Bonds2

About ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate

ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 91069523) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID91069523
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Nameethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)C=CS3)nc1
InChIInChI=1S/C21H19NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-14H,4H2,1-3H3
InChIKeyQQAIDNYLDUJAMD-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 91069523) is ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)C=CS3)nc1.
What is the InChIKey of ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is QQAIDNYLDUJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-14H,4H2,1-3H3.
What are the key properties of ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 91069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).