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

C19H16FN3O4S2 — CID 165122534

IUPAC5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)N1
InChIInChI=1S/C19H16FN3O4S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)28-14(12)9-13(24)18(17)23-10-16(25)22-29(23)27/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25)
InChIKeyLKBNSGGNUJFXIV-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.23
Rot. Bonds5

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

5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 165122534) has the molecular formula C19H16FN3O4S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID165122534
Molecular FormulaC19H16FN3O4S2
Molecular Weight433.49 g/mol
Exact Mass433.06
IUPAC Name5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)N1
InChIInChI=1S/C19H16FN3O4S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)28-14(12)9-13(24)18(17)23-10-16(25)22-29(23)27/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25)
InChIKeyLKBNSGGNUJFXIV-UHFFFAOYSA-N
XLogP2.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (CID 165122534) is 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is O=C1CN(c2c(O)cc3sc(C(=O)NCCc4ccccc4)cc3c2F)S(=O)N1.
What is the InChIKey of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LKBNSGGNUJFXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S2/c20-17-12-8-15(19(26)21-7-6-11-4-2-1-3-5-11)28-14(12)9-13(24)18(17)23-10-16(25)22-29(23)27/h1-5,8-9,24H,6-7,10H2,(H,21,26)(H,22,25).
What are the key properties of 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 165122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).