methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate

C22H23NO3S — CID 7403146

IUPACmethyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H23NO3S/c1-15-12-20(16(2)23(15)11-10-22(25)26-3)21(24)14-27-19-9-8-17-6-4-5-7-18(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyCSRJWNGBNUVVHJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.80
Rot. Bonds7

About methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate

methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate (PubChem CID 7403146) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
PubChem CID7403146
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Namemethyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H23NO3S/c1-15-12-20(16(2)23(15)11-10-22(25)26-3)21(24)14-27-19-9-8-17-6-4-5-7-18(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyCSRJWNGBNUVVHJ-UHFFFAOYSA-N
XLogP4.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
methyl 3-[2,5-dimethyl-3-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7468692
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7786262
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7599498
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate (CID 7403146) is methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CSc2ccc3ccccc3c2)c1C.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate?
The InChIKey is CSRJWNGBNUVVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-12-20(16(2)23(15)11-10-22(25)26-3)21(24)14-27-19-9-8-17-6-4-5-7-18(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate?
methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate has a molecular weight of 381.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 7403146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).