1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate

C19H14F2O4S2 — CID 146424255

IUPAC1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(F)c(-c2cccs2)c(C(=O)OC)c(F)c1-c1cccs1
InChIInChI=1S/C19H14F2O4S2/c1-3-25-19(23)15-13(11-7-5-9-27-11)16(20)14(18(22)24-2)12(17(15)21)10-6-4-8-26-10/h4-9H,3H2,1-2H3
InChIKeyODWGETKKYQUJNT-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.39
Rot. Bonds5

About 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate

1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate (PubChem CID 146424255) has the molecular formula C19H14F2O4S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
PubChem CID146424255
Molecular FormulaC19H14F2O4S2
Molecular Weight408.45 g/mol
Exact Mass408.03
IUPAC Name1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(F)c(-c2cccs2)c(C(=O)OC)c(F)c1-c1cccs1
InChIInChI=1S/C19H14F2O4S2/c1-3-25-19(23)15-13(11-7-5-9-27-11)16(20)14(18(22)24-2)12(17(15)21)10-6-4-8-26-10/h4-9H,3H2,1-2H3
InChIKeyODWGETKKYQUJNT-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 23911303
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
CID 102392506
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate (CID 146424255) is 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate is CCOC(=O)c1c(F)c(-c2cccs2)c(C(=O)OC)c(F)c1-c1cccs1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate?
The InChIKey is ODWGETKKYQUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O4S2/c1-3-25-19(23)15-13(11-7-5-9-27-11)16(20)14(18(22)24-2)12(17(15)21)10-6-4-8-26-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 146424255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).