ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate

C20H20O3S — CID 15229191

IUPACethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)o1
InChIInChI=1S/C20H20O3S/c1-4-22-19(21)17-9-8-15(23-17)7-5-14-6-10-18-16(13-14)20(2,3)11-12-24-18/h6,8-10,13H,4,11-12H2,1-3H3
InChIKeyXSWKPRIIXJOQRB-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.63
Rot. Bonds2

About ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate

ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate (PubChem CID 15229191) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
PubChem CID15229191
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Nameethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)o1
InChIInChI=1S/C20H20O3S/c1-4-22-19(21)17-9-8-15(23-17)7-5-14-6-10-18-16(13-14)20(2,3)11-12-24-18/h6,8-10,13H,4,11-12H2,1-3H3
InChIKeyXSWKPRIIXJOQRB-UHFFFAOYSA-N
XLogP4.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate with MolForge

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Related Compounds

ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-ethylfuran-2-carboxylic acid
CID 19975477
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone
CID 157170321

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate (CID 15229191) is ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)o1.
What is the InChIKey of ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate?
The InChIKey is XSWKPRIIXJOQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-4-22-19(21)17-9-8-15(23-17)7-5-14-6-10-18-16(13-14)20(2,3)11-12-24-18/h6,8-10,13H,4,11-12H2,1-3H3.
What are the key properties of ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate?
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate is sourced from PubChem (CID 15229191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).