ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate

C21H21FO3S3 — CID 51350959

IUPACethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate
SMILESCCOC(=O)c1c(C(=O)C(C)(C)C)sc2c(SC)c(-c3ccc(F)cc3)sc12
InChIInChI=1S/C21H21FO3S3/c1-6-25-20(24)13-15-18(28-16(13)19(23)21(2,3)4)17(26-5)14(27-15)11-7-9-12(22)10-8-11/h7-10H,6H2,1-5H3
InChIKeyKUZGHXVLKRIHDA-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.90
Rot. Bonds5

About ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate

ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate (PubChem CID 51350959) has the molecular formula C21H21FO3S3 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate
PubChem CID51350959
Molecular FormulaC21H21FO3S3
Molecular Weight436.60 g/mol
Exact Mass436.06
IUPAC Nameethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate
SMILESCCOC(=O)c1c(C(=O)C(C)(C)C)sc2c(SC)c(-c3ccc(F)cc3)sc12
InChIInChI=1S/C21H21FO3S3/c1-6-25-20(24)13-15-18(28-16(13)19(23)21(2,3)4)17(26-5)14(27-15)11-7-9-12(22)10-8-11/h7-10H,6H2,1-5H3
InChIKeyKUZGHXVLKRIHDA-UHFFFAOYSA-N
XLogP6.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate with MolForge

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Related Compounds

diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
CID 2308588
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364
ethyl 6-(4-methylsulfanylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164686108
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate (CID 51350959) is ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate is CCOC(=O)c1c(C(=O)C(C)(C)C)sc2c(SC)c(-c3ccc(F)cc3)sc12.
What is the InChIKey of ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate?
The InChIKey is KUZGHXVLKRIHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO3S3/c1-6-25-20(24)13-15-18(28-16(13)19(23)21(2,3)4)17(26-5)14(27-15)11-7-9-12(22)10-8-11/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate?
ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate has a molecular weight of 436.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-methylsulfanylthieno[3,2-b]thiophene-6-carboxylate is sourced from PubChem (CID 51350959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).