ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H27NO3S — CID 2560894

IUPACethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SC2CCCCC2)c1C
InChIInChI=1S/C18H27NO3S/c1-5-22-18(21)15-11(2)16(19-12(15)3)17(20)13(4)23-14-9-7-6-8-10-14/h13-14,19H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyUSBNGFLZTLZBGJ-CYBMUJFWSA-N
MW337.49 g/mol
LogP4.45
Rot. Bonds6

About ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2560894) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2560894
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SC2CCCCC2)c1C
InChIInChI=1S/C18H27NO3S/c1-5-22-18(21)15-11(2)16(19-12(15)3)17(20)13(4)23-14-9-7-6-8-10-14/h13-14,19H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyUSBNGFLZTLZBGJ-CYBMUJFWSA-N
XLogP4.45
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2S)-2-cyclopentylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7398228
ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7957453
ethyl 5-[(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40927663
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98431729
ethyl 5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817170

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2560894) is ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SC2CCCCC2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is USBNGFLZTLZBGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-22-18(21)15-11(2)16(19-12(15)3)17(20)13(4)23-14-9-7-6-8-10-14/h13-14,19H,5-10H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2560894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).