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

C21H21NO2S — CID 73440825

IUPACethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)CC(C)(C)CS3)nc1
InChIInChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-18(22-13-16)8-5-15-6-10-19-17(11-15)12-21(2,3)14-25-19/h6-7,9-11,13H,4,12,14H2,1-3H3
InChIKeyBNQWPOPTPDVAGV-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.33
Rot. Bonds2

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

ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 73440825) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID73440825
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)CC(C)(C)CS3)nc1
InChIInChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-18(22-13-16)8-5-15-6-10-19-17(11-15)12-21(2,3)14-25-19/h6-7,9-11,13H,4,12,14H2,1-3H3
InChIKeyBNQWPOPTPDVAGV-UHFFFAOYSA-N
XLogP4.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.33
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-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 73440825) is ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)CC(C)(C)CS3)nc1.
What is the InChIKey of ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is BNQWPOPTPDVAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-18(22-13-16)8-5-15-6-10-19-17(11-15)12-21(2,3)14-25-19/h6-7,9-11,13H,4,12,14H2,1-3H3.
What are the key properties of ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 73440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).