methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate

C19H25NO3S — CID 5348243

IUPACmethyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate
SMILESCCSC1(CCC(=O)OC)C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-5-24-19(12-11-17(21)23-4)15(3)14(2)18(22)20(19)13-16-9-7-6-8-10-16/h6-10H,5,11-13H2,1-4H3
InChIKeyJBCUSBXVRZEKFM-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.77
Rot. Bonds7

About methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate

methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate (PubChem CID 5348243) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate
PubChem CID5348243
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Namemethyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate
SMILESCCSC1(CCC(=O)OC)C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-5-24-19(12-11-17(21)23-4)15(3)14(2)18(22)20(19)13-16-9-7-6-8-10-16/h6-10H,5,11-13H2,1-4H3
InChIKeyJBCUSBXVRZEKFM-UHFFFAOYSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,4-dimethyl-5-(propylsulfanyl)-1,5-dihydro-2H-pyrrol-2-one
CID 23724175
Methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
methyl [(S)-1-(o-fluorobenzoyl)-3-pyrrolidinylthio]acetate
CID 99981976
2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid
CID 67482289
2-Methylsulfanylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838014
1-benzyl-2-ethylsulfanyl-3,4-dimethyl-2H-pyrrol-5-one
CID 15402711
Ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 3424180
Ethyl 4-[2-(3-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 3425324
Ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate
CID 3527900
Ethyl 2-[3-[(3-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate
CID 3798761
Ethyl 4-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 4197385
Ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
CID 4246923

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate (CID 5348243) is methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate is CCSC1(CCC(=O)OC)C(C)=C(C)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate?
The InChIKey is JBCUSBXVRZEKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-5-24-19(12-11-17(21)23-4)15(3)14(2)18(22)20(19)13-16-9-7-6-8-10-16/h6-10H,5,11-13H2,1-4H3.
What are the key properties of methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate?
methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate has a molecular weight of 347.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-2-ethylsulfanyl-3,4-dimethyl-5-oxopyrrol-2-yl)propanoate is sourced from PubChem (CID 5348243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).