dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate

C23H23NO8S2 — CID 10696903

IUPACdimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2s1)N(C(=O)OC)CC(OS(C)(=O)=O)C3
InChIInChI=1S/C23H23NO8S2/c1-29-22(25)20-10-17-16-9-15(32-34(3,27)28)12-24(23(26)30-2)18(16)11-19(21(17)33-20)31-13-14-7-5-4-6-8-14/h4-8,10-11,15H,9,12-13H2,1-3H3
InChIKeyMOJFQUVALYOQNW-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.74
Rot. Bonds6

About dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate

dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10696903) has the molecular formula C23H23NO8S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
PubChem CID10696903
Molecular FormulaC23H23NO8S2
Molecular Weight505.57 g/mol
Exact Mass505.09
IUPAC Namedimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2s1)N(C(=O)OC)CC(OS(C)(=O)=O)C3
InChIInChI=1S/C23H23NO8S2/c1-29-22(25)20-10-17-16-9-15(32-34(3,27)28)12-24(23(26)30-2)18(16)11-19(21(17)33-20)31-13-14-7-5-4-6-8-14/h4-8,10-11,15H,9,12-13H2,1-3H3
InChIKeyMOJFQUVALYOQNW-UHFFFAOYSA-N
XLogP3.74
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate?
The IUPAC name of dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate (CID 10696903) is dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate?
The canonical SMILES for dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate is COC(=O)c1cc2c3c(cc(OCc4ccccc4)c2s1)N(C(=O)OC)CC(OS(C)(=O)=O)C3.
What is the InChIKey of dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate?
The InChIKey is MOJFQUVALYOQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8S2/c1-29-22(25)20-10-17-16-9-15(32-34(3,27)28)12-24(23(26)30-2)18(16)11-19(21(17)33-20)31-13-14-7-5-4-6-8-14/h4-8,10-11,15H,9,12-13H2,1-3H3.
What are the key properties of dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate?
dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 505.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10696903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).