dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

C22H25NO7S — CID 30549627

IUPACdimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)CSCC(=O)c1cc(C)n(-c2cc(C(=O)OC)cc(C(=O)OC)c2)c1C
InChIInChI=1S/C22H25NO7S/c1-6-30-20(25)12-31-11-19(24)18-7-13(2)23(14(18)3)17-9-15(21(26)28-4)8-16(10-17)22(27)29-5/h7-10H,6,11-12H2,1-5H3
InChIKeyRCDBGFBHGNJDPQ-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.15
Rot. Bonds9

About dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 30549627) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID30549627
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Namedimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)CSCC(=O)c1cc(C)n(-c2cc(C(=O)OC)cc(C(=O)OC)c2)c1C
InChIInChI=1S/C22H25NO7S/c1-6-30-20(25)12-31-11-19(24)18-7-13(2)23(14(18)3)17-9-15(21(26)28-4)8-16(10-17)22(27)29-5/h7-10H,6,11-12H2,1-5H3
InChIKeyRCDBGFBHGNJDPQ-UHFFFAOYSA-N
XLogP3.15
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 9249474
dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18291646
ethyl 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 51072841
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 16531577
methyl 4-[3-[2-(1-ethylimidazol-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 25416181
dimethyl 5-[3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2508873
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2435923

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (CID 30549627) is dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is CCOC(=O)CSCC(=O)c1cc(C)n(-c2cc(C(=O)OC)cc(C(=O)OC)c2)c1C.
What is the InChIKey of dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is RCDBGFBHGNJDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-6-30-20(25)12-31-11-19(24)18-7-13(2)23(14(18)3)17-9-15(21(26)28-4)8-16(10-17)22(27)29-5/h7-10H,6,11-12H2,1-5H3.
What are the key properties of dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 30549627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).