N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide

C24H18FN3O2S — CID 22260651

IUPACN-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2cc3c(-c4cc5ccccc5s4)n[nH]c3cc2F)c1
InChIInChI=1S/C24H18FN3O2S/c1-30-17-7-4-6-15(9-17)24(29)26-13-16-10-18-20(12-19(16)25)27-28-23(18)22-11-14-5-2-3-8-21(14)31-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyXYFXZHQHBMLXSY-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.52
Rot. Bonds5

About N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide

N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide (PubChem CID 22260651) has the molecular formula C24H18FN3O2S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide
PubChem CID22260651
Molecular FormulaC24H18FN3O2S
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC NameN-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2cc3c(-c4cc5ccccc5s4)n[nH]c3cc2F)c1
InChIInChI=1S/C24H18FN3O2S/c1-30-17-7-4-6-15(9-17)24(29)26-13-16-10-18-20(12-19(16)25)27-28-23(18)22-11-14-5-2-3-8-21(14)31-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28)
InChIKeyXYFXZHQHBMLXSY-UHFFFAOYSA-N
XLogP5.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide (CID 22260651) is N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2cc3c(-c4cc5ccccc5s4)n[nH]c3cc2F)c1.
What is the InChIKey of N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide?
The InChIKey is XYFXZHQHBMLXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S/c1-30-17-7-4-6-15(9-17)24(29)26-13-16-10-18-20(12-19(16)25)27-28-23(18)22-11-14-5-2-3-8-21(14)31-22/h2-12H,13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide?
N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide has a molecular weight of 431.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 22260651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).