ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C20H23NO5S — CID 7555292

IUPACethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)19-14(4)21-13(3)18(19)15(22)10-26-17(23)11-27-16-9-7-6-8-12(16)2/h6-9,21H,5,10-11H2,1-4H3
InChIKeyVNYNOYVXWPEUHV-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.63
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7555292) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7555292
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)19-14(4)21-13(3)18(19)15(22)10-26-17(23)11-27-16-9-7-6-8-12(16)2/h6-9,21H,5,10-11H2,1-4H3
InChIKeyVNYNOYVXWPEUHV-UHFFFAOYSA-N
XLogP3.63
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7833454
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3379496
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7229808
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16576101
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 7555292) is ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CSc1ccccc1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VNYNOYVXWPEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-5-25-20(24)19-14(4)21-13(3)18(19)15(22)10-26-17(23)11-27-16-9-7-6-8-12(16)2/h6-9,21H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7555292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).