diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate

C30H32O8S — CID 4915846

IUPACdiethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OC(=O)c2c(C)cc(C)cc2C)c1OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H32O8S/c1-9-35-29(33)25-23(37-27(31)21-17(5)11-15(3)12-18(21)6)24(26(39-25)30(34)36-10-2)38-28(32)22-19(7)13-16(4)14-20(22)8/h11-14H,9-10H2,1-8H3
InChIKeyJPJBEEFEWYKJIV-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.39
Rot. Bonds8

About diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate

diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate (PubChem CID 4915846) has the molecular formula C30H32O8S and a molecular weight of 552.65 g/mol. Its IUPAC name is diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
PubChem CID4915846
Molecular FormulaC30H32O8S
Molecular Weight552.65 g/mol
Exact Mass552.18
IUPAC Namediethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OC(=O)c2c(C)cc(C)cc2C)c1OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H32O8S/c1-9-35-29(33)25-23(37-27(31)21-17(5)11-15(3)12-18(21)6)24(26(39-25)30(34)36-10-2)38-28(32)22-19(7)13-16(4)14-20(22)8/h11-14H,9-10H2,1-8H3
InChIKeyJPJBEEFEWYKJIV-UHFFFAOYSA-N
XLogP6.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
CID 13321436
diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
CID 132548974
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-(ethylsulfonylamino)-3-methylthiophene-2-carboxylate
CID 43406404
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate (CID 4915846) is diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c(OC(=O)c2c(C)cc(C)cc2C)c1OC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate?
The InChIKey is JPJBEEFEWYKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8S/c1-9-35-29(33)25-23(37-27(31)21-17(5)11-15(3)12-18(21)6)24(26(39-25)30(34)36-10-2)38-28(32)22-19(7)13-16(4)14-20(22)8/h11-14H,9-10H2,1-8H3.
What are the key properties of diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate?
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 4915846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).