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

C23H24FN3O5S2 — CID 165122524

IUPAC4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-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(OCc3ccccc3)cc2s1
InChIInChI=1S/C23H24FN3O5S2/c1-14(2)8-9-25-23(29)19-10-16-18(33-19)11-17(32-13-15-6-4-3-5-7-15)22(21(16)24)27-12-20(28)26-34(27,30)31/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyLSUGXTINQHIBDT-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.58
Rot. Bonds8

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

4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 165122524) has the molecular formula C23H24FN3O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID165122524
Molecular FormulaC23H24FN3O5S2
Molecular Weight505.59 g/mol
Exact Mass505.11
IUPAC Name4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-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(OCc3ccccc3)cc2s1
InChIInChI=1S/C23H24FN3O5S2/c1-14(2)8-9-25-23(29)19-10-16-18(33-19)11-17(32-13-15-6-4-3-5-7-15)22(21(16)24)27-12-20(28)26-34(27,30)31/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyLSUGXTINQHIBDT-UHFFFAOYSA-N
XLogP3.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide (CID 165122524) is 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-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(OCc3ccccc3)cc2s1.
What is the InChIKey of 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LSUGXTINQHIBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S2/c1-14(2)8-9-25-23(29)19-10-16-18(33-19)11-17(32-13-15-6-4-3-5-7-15)22(21(16)24)27-12-20(28)26-34(27,30)31/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylbutyl)-6-phenylmethoxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 165122524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).