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

C22H23NO3S — CID 7402931

IUPACethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H23NO3S/c1-5-26-22(25)19-13(2)20(23-14(19)3)21(24)15(4)27-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15,23H,5H2,1-4H3/t15-/m0/s1
InChIKeyGKPPNZDWSWLURI-HNNXBMFYSA-N
MW381.50 g/mol
LogP5.32
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7402931) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7402931
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H23NO3S/c1-5-26-22(25)19-13(2)20(23-14(19)3)21(24)15(4)27-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15,23H,5H2,1-4H3/t15-/m0/s1
InChIKeyGKPPNZDWSWLURI-HNNXBMFYSA-N
XLogP5.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
ethyl 5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6411286
ethyl 5-[(2S)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7624585
ethyl 5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817170
4-O-ethyl 2-O-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508479
ethyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817356
ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
ethyl 2,4-dimethyl-5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 4817228
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate (CID 7402931) is ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc3ccccc3c2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GKPPNZDWSWLURI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-5-26-22(25)19-13(2)20(23-14(19)3)21(24)15(4)27-18-11-10-16-8-6-7-9-17(16)12-18/h6-12,15,23H,5H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-naphthalen-2-ylsulfanylpropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).