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

C20H19F2N3O5S — CID 2556528

IUPACethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C20H19F2N3O5S/c1-4-28-18(27)16-11(3)23-10(2)15(16)14(26)9-31-20-25-24-17(30-20)12-5-7-13(8-6-12)29-19(21)22/h5-8,19,23H,4,9H2,1-3H3
InChIKeyMKGLIMJOUHXOBH-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.43
Rot. Bonds9

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

ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2556528) has the molecular formula C20H19F2N3O5S and a molecular weight of 451.45 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2556528
Molecular FormulaC20H19F2N3O5S
Molecular Weight451.45 g/mol
Exact Mass451.10
IUPAC Nameethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C20H19F2N3O5S/c1-4-28-18(27)16-11(3)23-10(2)15(16)14(26)9-31-20-25-24-17(30-20)12-5-7-13(8-6-12)29-19(21)22/h5-8,19,23H,4,9H2,1-3H3
InChIKeyMKGLIMJOUHXOBH-UHFFFAOYSA-N
XLogP4.43
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2556528) is ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1.
What is the InChIKey of ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MKGLIMJOUHXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O5S/c1-4-28-18(27)16-11(3)23-10(2)15(16)14(26)9-31-20-25-24-17(30-20)12-5-7-13(8-6-12)29-19(21)22/h5-8,19,23H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2556528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).