4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide

C19H16FN3O5S2 — CID 167172125

IUPAC4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H16FN3O5S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)29-14(12)9-13(24)18(17)23-10-16(25)22-30(23,27)28/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25)
InChIKeyRZTZEYDXIGTZFJ-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.90
Rot. Bonds5

About 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide

4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 167172125) has the molecular formula C19H16FN3O5S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID167172125
Molecular FormulaC19H16FN3O5S2
Molecular Weight449.49 g/mol
Exact Mass449.05
IUPAC Name4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H16FN3O5S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)29-14(12)9-13(24)18(17)23-10-16(25)22-30(23,27)28/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25)
InChIKeyRZTZEYDXIGTZFJ-UHFFFAOYSA-N
XLogP1.90
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 167172125) is 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is O=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is RZTZEYDXIGTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)29-14(12)9-13(24)18(17)23-10-16(25)22-30(23,27)28/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25).
What are the key properties of 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167172125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).