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

C19H18FN3O4S — CID 7277460

IUPACethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1C
InChIInChI=1S/C19H18FN3O4S/c1-4-26-18(25)15-10(2)16(21-11(15)3)14(24)9-28-19-23-22-17(27-19)12-5-7-13(20)8-6-12/h5-8,21H,4,9H2,1-3H3
InChIKeyLWXIKYCQAJYWSM-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7277460) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7277460
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Nameethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1C
InChIInChI=1S/C19H18FN3O4S/c1-4-26-18(25)15-10(2)16(21-11(15)3)14(24)9-28-19-23-22-17(27-19)12-5-7-13(20)8-6-12/h5-8,21H,4,9H2,1-3H3
InChIKeyLWXIKYCQAJYWSM-UHFFFAOYSA-N
XLogP3.97
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7277460) is ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1C.
What is the InChIKey of ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LWXIKYCQAJYWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-4-26-18(25)15-10(2)16(21-11(15)3)14(24)9-28-19-23-22-17(27-19)12-5-7-13(20)8-6-12/h5-8,21H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7277460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).