N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

C18H13FN2O4S — CID 139006714

IUPACN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CS(=O)(=O)c2ccccc21)c1ncoc1-c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O4S/c19-12-7-5-11(6-8-12)17-16(20-10-25-17)18(22)21-14-9-26(23,24)15-4-2-1-3-13(14)15/h1-8,10,14H,9H2,(H,21,22)
InChIKeyCJIZGGWDRVZGEJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.74
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 139006714) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID139006714
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CS(=O)(=O)c2ccccc21)c1ncoc1-c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O4S/c19-12-7-5-11(6-8-12)17-16(20-10-25-17)18(22)21-14-9-26(23,24)15-4-2-1-3-13(14)15/h1-8,10,14H,9H2,(H,21,22)
InChIKeyCJIZGGWDRVZGEJ-UHFFFAOYSA-N
XLogP2.74
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 139006714) is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is O=C(NC1CS(=O)(=O)c2ccccc21)c1ncoc1-c1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is CJIZGGWDRVZGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c19-12-7-5-11(6-8-12)17-16(20-10-25-17)18(22)21-14-9-26(23,24)15-4-2-1-3-13(14)15/h1-8,10,14H,9H2,(H,21,22).
What are the key properties of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 139006714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).