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

C16H16FN3O5S2 — CID 171714327

IUPACN-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN3O5S2/c17-14-9-5-12(16(23)18-4-3-8-1-2-8)26-11(9)6-10(21)15(14)20-7-13(22)19-27(20,24)25/h5-6,8,21H,1-4,7H2,(H,18,23)(H,19,22)
InChIKeyFXEPXYALVAYWCA-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.46
Rot. Bonds5

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

N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 171714327) has the molecular formula C16H16FN3O5S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID171714327
Molecular FormulaC16H16FN3O5S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC NameN-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C1CN(c2c(O)cc3sc(C(=O)NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H16FN3O5S2/c17-14-9-5-12(16(23)18-4-3-8-1-2-8)26-11(9)6-10(21)15(14)20-7-13(22)19-27(20,24)25/h5-6,8,21H,1-4,7H2,(H,18,23)(H,19,22)
InChIKeyFXEPXYALVAYWCA-UHFFFAOYSA-N
XLogP1.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 165122524
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 165122534
4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 165122687
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 165122711
4-fluoro-6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 167172125
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 165122497
5-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde;N-methyl-2-phenylethanamine
CID 165122517
Methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate
CID 165122678
6-hydroxy-N-(2-phenylethyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 167172092
6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
CID 167172132
5-(1,4-Dioxo-1,2,5-thiadiazolidin-2-yl)-6-hydroxy-1-benzothiophene-2-carbaldehyde
CID 165122518

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 171714327) is N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is O=C1CN(c2c(O)cc3sc(C(=O)NCCC4CC4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is FXEPXYALVAYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S2/c17-14-9-5-12(16(23)18-4-3-8-1-2-8)26-11(9)6-10(21)15(14)20-7-13(22)19-27(20,24)25/h5-6,8,21H,1-4,7H2,(H,18,23)(H,19,22).
What are the key properties of N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-4-fluoro-6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 171714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).