[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C24H27NO4S — CID 7795775

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)c1C
InChIInChI=1S/C24H27NO4S/c1-17-13-22(18(2)25(17)11-6-12-28-3)23(26)15-29-24(27)16-30-21-10-9-19-7-4-5-8-20(19)14-21/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeyCNAWUSGRZBUAQD-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.81
Rot. Bonds10

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 7795775) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID7795775
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)c1C
InChIInChI=1S/C24H27NO4S/c1-17-13-22(18(2)25(17)11-6-12-28-3)23(26)15-29-24(27)16-30-21-10-9-19-7-4-5-8-20(19)14-21/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeyCNAWUSGRZBUAQD-UHFFFAOYSA-N
XLogP4.81
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
CID 7403146
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 4569482
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639028
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312678
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 46819802
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3372169
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804495

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 7795775) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is COCCCn1c(C)cc(C(=O)COC(=O)CSc2ccc3ccccc3c2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is CNAWUSGRZBUAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17-13-22(18(2)25(17)11-6-12-28-3)23(26)15-29-24(27)16-30-21-10-9-19-7-4-5-8-20(19)14-21/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 425.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 7795775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).