dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate

C23H17IO4S2 — CID 134308553

IUPACdibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate
SMILESCc1sc2sc(I)c(C(=O)OCc3ccccc3)c2c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H17IO4S2/c1-14-17(21(25)27-12-15-8-4-2-5-9-15)18-19(20(24)30-23(18)29-14)22(26)28-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyTVNINCOCNBHHND-UHFFFAOYSA-N
MW548.42 g/mol
LogP6.59
Rot. Bonds6

About dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate

dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate (PubChem CID 134308553) has the molecular formula C23H17IO4S2 and a molecular weight of 548.42 g/mol. Its IUPAC name is dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate
PubChem CID134308553
Molecular FormulaC23H17IO4S2
Molecular Weight548.42 g/mol
Exact Mass547.96
IUPAC Namedibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate
SMILESCc1sc2sc(I)c(C(=O)OCc3ccccc3)c2c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H17IO4S2/c1-14-17(21(25)27-12-15-8-4-2-5-9-15)18-19(20(24)30-23(18)29-14)22(26)28-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyTVNINCOCNBHHND-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
CID 138649763
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CID 142686765
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl benzoate
CID 2345
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 883420
benzyl acetate
CID 8785
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate?
The IUPAC name of dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate (CID 134308553) is dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate is Cc1sc2sc(I)c(C(=O)OCc3ccccc3)c2c1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate?
The InChIKey is TVNINCOCNBHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17IO4S2/c1-14-17(21(25)27-12-15-8-4-2-5-9-15)18-19(20(24)30-23(18)29-14)22(26)28-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate?
dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate has a molecular weight of 548.42 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 134308553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).