ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate

C24H26O2S — CID 54312890

IUPACethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C24H26O2S/c1-6-26-22(25)19-12-9-17(10-13-19)7-8-18-11-14-20-21(15-18)27-24(4,5)16-23(20,2)3/h9-15H,6,16H2,1-5H3
InChIKeySMDFFNWNHQSJKS-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.82
Rot. Bonds2

About ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate

ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate (PubChem CID 54312890) has the molecular formula C24H26O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
PubChem CID54312890
Molecular FormulaC24H26O2S
Molecular Weight378.54 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C24H26O2S/c1-6-26-22(25)19-12-9-17(10-13-19)7-8-18-11-14-20-21(15-18)27-24(4,5)16-23(20,2)3/h9-15H,6,16H2,1-5H3
InChIKeySMDFFNWNHQSJKS-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 22903863
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328
ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
CID 18931456
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 15296880
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate
CID 67712008
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate (CID 54312890) is ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)SC(C)(C)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate?
The InChIKey is SMDFFNWNHQSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S/c1-6-26-22(25)19-12-9-17(10-13-19)7-8-18-11-14-20-21(15-18)27-24(4,5)16-23(20,2)3/h9-15H,6,16H2,1-5H3.
What are the key properties of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate?
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate has a molecular weight of 378.54 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate is sourced from PubChem (CID 54312890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).