ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C22H25N3O7S — CID 2998530

IUPACethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C22H25N3O7S/c1-7-31-21(27)18-12(3)23-11(2)17(18)14(26)10-33-22-25-24-20(32-22)13-8-15(28-4)19(30-6)16(9-13)29-5/h8-9,23H,7,10H2,1-6H3
InChIKeyXSIKFGDKXCLMMW-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.86
Rot. Bonds10

About ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2998530) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2998530
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C22H25N3O7S/c1-7-31-21(27)18-12(3)23-11(2)17(18)14(26)10-33-22-25-24-20(32-22)13-8-15(28-4)19(30-6)16(9-13)29-5/h8-9,23H,7,10H2,1-6H3
InChIKeyXSIKFGDKXCLMMW-UHFFFAOYSA-N
XLogP3.86
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 2998530) is ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XSIKFGDKXCLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-7-31-21(27)18-12(3)23-11(2)17(18)14(26)10-33-22-25-24-20(32-22)13-8-15(28-4)19(30-6)16(9-13)29-5/h8-9,23H,7,10H2,1-6H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2998530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).