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

C20H23NO5S — CID 2445171

IUPACethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-4-25-20(24)18-13(2)19(21-14(18)3)16(22)12-26-17(23)10-11-27-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3
InChIKeyDZNUGTAORJCSFT-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.72
Rot. Bonds9

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

ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2445171) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2445171
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-4-25-20(24)18-13(2)19(21-14(18)3)16(22)12-26-17(23)10-11-27-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3
InChIKeyDZNUGTAORJCSFT-UHFFFAOYSA-N
XLogP3.72
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (CID 2445171) is ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is DZNUGTAORJCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-25-20(24)18-13(2)19(21-14(18)3)16(22)12-26-17(23)10-11-27-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2445171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).