dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate

C23H22N2O5S — CID 18291646

IUPACdimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)c1
InChIInChI=1S/C23H22N2O5S/c1-14-9-19(20(26)13-31-21-7-5-6-8-24-21)15(2)25(14)18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-12H,13H2,1-4H3
InChIKeyQIKPTQLRFTXLGU-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.04
Rot. Bonds7

About dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 18291646) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID18291646
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namedimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)c1
InChIInChI=1S/C23H22N2O5S/c1-14-9-19(20(26)13-31-21-7-5-6-8-24-21)15(2)25(14)18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-12H,13H2,1-4H3
InChIKeyQIKPTQLRFTXLGU-UHFFFAOYSA-N
XLogP4.04
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 18291646) is dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is QIKPTQLRFTXLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-14-9-19(20(26)13-31-21-7-5-6-8-24-21)15(2)25(14)18-11-16(22(27)29-3)10-17(12-18)23(28)30-4/h5-12H,13H2,1-4H3.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18291646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).