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

C20H23NO5S — CID 40564817

IUPACethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)17-12(2)18(21-13(17)3)16(22)11-26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,14,21H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyNQYXQKKZDGKKNY-AWEZNQCLSA-N
MW389.47 g/mol
LogP3.71
Rot. Bonds8

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

ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 40564817) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID40564817
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)17-12(2)18(21-13(17)3)16(22)11-26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,14,21H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyNQYXQKKZDGKKNY-AWEZNQCLSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 7402931
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7806587
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 40564817) is ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is NQYXQKKZDGKKNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-5-25-20(24)17-12(2)18(21-13(17)3)16(22)11-26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,14,21H,5,11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 40564817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).