diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate

C18H14Br2O5S2 — CID 44556916

IUPACdiethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)s2)oc(-c2ccc(Br)s2)c1C(=O)OCC
InChIInChI=1S/C18H14Br2O5S2/c1-3-23-17(21)13-14(18(22)24-4-2)16(10-6-8-12(20)27-10)25-15(13)9-5-7-11(19)26-9/h5-8H,3-4H2,1-2H3
InChIKeyTYOUUJKCRFUTMI-UHFFFAOYSA-N
MW534.25 g/mol
LogP6.61
Rot. Bonds6

About diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate

diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate (PubChem CID 44556916) has the molecular formula C18H14Br2O5S2 and a molecular weight of 534.25 g/mol. Its IUPAC name is diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
PubChem CID44556916
Molecular FormulaC18H14Br2O5S2
Molecular Weight534.25 g/mol
Exact Mass531.86
IUPAC Namediethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)s2)oc(-c2ccc(Br)s2)c1C(=O)OCC
InChIInChI=1S/C18H14Br2O5S2/c1-3-23-17(21)13-14(18(22)24-4-2)16(10-6-8-12(20)27-10)25-15(13)9-5-7-11(19)26-9/h5-8H,3-4H2,1-2H3
InChIKeyTYOUUJKCRFUTMI-UHFFFAOYSA-N
XLogP6.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2659364
ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 106037128
methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate
CID 139762939
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1068025
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
diethyl 2-(tert-butylamino)-5-(furan-2-yl)furan-3,4-dicarboxylate
CID 45119740
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 18088875
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate (CID 44556916) is diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate is CCOC(=O)c1c(-c2ccc(Br)s2)oc(-c2ccc(Br)s2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate?
The InChIKey is TYOUUJKCRFUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O5S2/c1-3-23-17(21)13-14(18(22)24-4-2)16(10-6-8-12(20)27-10)25-15(13)9-5-7-11(19)26-9/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate?
diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate has a molecular weight of 534.25 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate is sourced from PubChem (CID 44556916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).