6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate

C21H22O7S2 — CID 68546606

IUPAC6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C21H22O7S2/c1-6-26-14(22)10-27-15-17-16(30-18(15)20(24)25-5)12-8-7-11(9-13(12)29-17)19(23)28-21(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeyRVPXYZKSPZBFEP-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.80
Rot. Bonds6

About 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate

6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate (PubChem CID 68546606) has the molecular formula C21H22O7S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
PubChem CID68546606
Molecular FormulaC21H22O7S2
Molecular Weight450.53 g/mol
Exact Mass450.08
IUPAC Name6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C21H22O7S2/c1-6-26-14(22)10-27-15-17-16(30-18(15)20(24)25-5)12-8-7-11(9-13(12)29-17)19(23)28-21(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeyRVPXYZKSPZBFEP-UHFFFAOYSA-N
XLogP4.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate (CID 68546606) is 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate is CCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate?
The InChIKey is RVPXYZKSPZBFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7S2/c1-6-26-14(22)10-27-15-17-16(30-18(15)20(24)25-5)12-8-7-11(9-13(12)29-17)19(23)28-21(2,3)4/h7-9H,6,10H2,1-5H3.
What are the key properties of 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate?
6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate has a molecular weight of 450.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate is sourced from PubChem (CID 68546606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).