methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25NO5S — CID 7354797

IUPACmethyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C21H25NO5S/c1-11-7-8-16(12(2)9-11)28-10-17(23)27-15(5)20(24)19-13(3)18(14(4)22-19)21(25)26-6/h7-9,15,22H,10H2,1-6H3/t15-/m0/s1
InChIKeyKQJQZQKCYQEECQ-HNNXBMFYSA-N
MW403.50 g/mol
LogP3.94
Rot. Bonds7

About methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7354797) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7354797
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C21H25NO5S/c1-11-7-8-16(12(2)9-11)28-10-17(23)27-15(5)20(24)19-13(3)18(14(4)22-19)21(25)26-6/h7-9,15,22H,10H2,1-6H3/t15-/m0/s1
InChIKeyKQJQZQKCYQEECQ-HNNXBMFYSA-N
XLogP3.94
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8886863
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9363970
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534998
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354748
methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7132783
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8660679

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7354797) is methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CSc2ccc(C)cc2C)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KQJQZQKCYQEECQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-11-7-8-16(12(2)9-11)28-10-17(23)27-15(5)20(24)19-13(3)18(14(4)22-19)21(25)26-6/h7-9,15,22H,10H2,1-6H3/t15-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7354797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).