3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C18H13NO6S — CID 55885221

IUPAC3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2csc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO6S/c1-24-17(20)11-6-12(8-14(7-11)19(22)23)18(21)25-9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3
InChIKeyUCLIWZQPQDMKBC-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.95
Rot. Bonds5

About 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 55885221) has the molecular formula C18H13NO6S and a molecular weight of 371.37 g/mol. Its IUPAC name is 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID55885221
Molecular FormulaC18H13NO6S
Molecular Weight371.37 g/mol
Exact Mass371.05
IUPAC Name3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2csc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO6S/c1-24-17(20)11-6-12(8-14(7-11)19(22)23)18(21)25-9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3
InChIKeyUCLIWZQPQDMKBC-UHFFFAOYSA-N
XLogP3.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
CID 112836984
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230720
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 55885221) is 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCc2csc3ccccc23)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is UCLIWZQPQDMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6S/c1-24-17(20)11-6-12(8-14(7-11)19(22)23)18(21)25-9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3.
What are the key properties of 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 371.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 55885221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).