4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide

C16H18FN3O5S2 — CID 165122687

IUPAC4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C16H18FN3O5S2/c1-8(2)3-4-18-16(23)12-5-9-11(26-12)6-10(21)15(14(9)17)20-7-13(22)19-27(20,24)25/h5-6,8,21H,3-4,7H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyCENMCYFFZXYNGJ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.70
Rot. Bonds5

About 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide

4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 165122687) has the molecular formula C16H18FN3O5S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID165122687
Molecular FormulaC16H18FN3O5S2
Molecular Weight415.47 g/mol
Exact Mass415.07
IUPAC Name4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C16H18FN3O5S2/c1-8(2)3-4-18-16(23)12-5-9-11(26-12)6-10(21)15(14(9)17)20-7-13(22)19-27(20,24)25/h5-6,8,21H,3-4,7H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyCENMCYFFZXYNGJ-UHFFFAOYSA-N
XLogP1.70
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.70
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-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 165122687) is 4-fluoro-6-hydroxy-N-(3-methylbutyl)-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-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2s1.
What is the InChIKey of 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is CENMCYFFZXYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5S2/c1-8(2)3-4-18-16(23)12-5-9-11(26-12)6-10(21)15(14(9)17)20-7-13(22)19-27(20,24)25/h5-6,8,21H,3-4,7H2,1-2H3,(H,18,23)(H,19,22).
What are the key properties of 4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-6-hydroxy-N-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.70, 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-(3-methylbutyl)-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 165122687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).