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

C21H21NO2S — CID 5381

💊View drug profile → tazarotene
IUPACethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIInChI=1S/C21H21NO2S/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/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChIKeyOGQICQVSFDPSEI-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.43
Rot. Bonds2

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

ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 5381) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID5381
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIInChI=1S/C21H21NO2S/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/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChIKeyOGQICQVSFDPSEI-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Tazarotenic acid
CID 147525
Ethyl 4-[(4-fluorophenyl)sulfanyl]-6-methyl-3-quinolinecarboxylate
CID 1479948
Ethyl 4-{[2-(methoxycarbonyl)phenyl]sulfanyl}-6-methyl-3-quinolinecarboxylate
CID 1479949
Ethyl 6-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-3-pyridinecarboxylate
CID 6439769
Ethyl 6-methyl-4-(phenylsulfanyl)-3-quinolinecarboxylate
CID 1479947
Ethyl 4-(2-cyanoethylsulfanyl)-6-methylquinoline-3-carboxylate
CID 57386083
Methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate
CID 166442900
Ethyl 4-[cyano(dimethyl)-$l^{4}-sulfanyl]-6-methyl-quinoline-3-carboxylate
CID 71594267
Ethyl 6-[2-(3,3-dimethyl-2,4-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 73440825
Tazarotene Sulfoxide
CID 11682139
Ethyl 6-[2-(4,4-dimethylthiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 91069523
Ethyl 4-[(2,4-dimethylphenyl)sulfanyl]-8-(trifluoromethyl)-3-quinolinecarboxylate
CID 2765896

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 5381) is ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.
What is the InChIKey of ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is OGQICQVSFDPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/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/h6-7,9-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 4.43, 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-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 5381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).