ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate

C18H14FN3O3S2 — CID 135928346

IUPACethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccc[nH]2)o1
InChIInChI=1S/C18H14FN3O3S2/c1-2-24-17(23)15-10(14-11(19)5-3-7-13(14)27-15)9-26-18-22-21-16(25-18)12-6-4-8-20-12/h3-8,20H,2,9H2,1H3
InChIKeyHAVLYXXOFLPHNU-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.89
Rot. Bonds6

About ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 135928346) has the molecular formula C18H14FN3O3S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID135928346
Molecular FormulaC18H14FN3O3S2
Molecular Weight403.46 g/mol
Exact Mass403.05
IUPAC Nameethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccc[nH]2)o1
InChIInChI=1S/C18H14FN3O3S2/c1-2-24-17(23)15-10(14-11(19)5-3-7-13(14)27-15)9-26-18-22-21-16(25-18)12-6-4-8-20-12/h3-8,20H,2,9H2,1H3
InChIKeyHAVLYXXOFLPHNU-UHFFFAOYSA-N
XLogP4.89
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 24613884
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CID 7716076
ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 166366673
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 27791026
methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 135550309
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8756219
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 135928346) is ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(-c2ccc[nH]2)o1.
What is the InChIKey of ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is HAVLYXXOFLPHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S2/c1-2-24-17(23)15-10(14-11(19)5-3-7-13(14)27-15)9-26-18-22-21-16(25-18)12-6-4-8-20-12/h3-8,20H,2,9H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135928346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).