3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine

C16H12FN3S — CID 23589742

IUPAC3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine
SMILESCn1nc(-c2cc3ccccc3s2)c2c(F)c(N)ccc21
InChIInChI=1S/C16H12FN3S/c1-20-11-7-6-10(18)15(17)14(11)16(19-20)13-8-9-4-2-3-5-12(9)21-13/h2-8H,18H2,1H3
InChIKeyTZCOTYGAEABQEH-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.18
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine

3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine (PubChem CID 23589742) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine
PubChem CID23589742
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine
SMILESCn1nc(-c2cc3ccccc3s2)c2c(F)c(N)ccc21
InChIInChI=1S/C16H12FN3S/c1-20-11-7-6-10(18)15(17)14(11)16(19-20)13-8-9-4-2-3-5-12(9)21-13/h2-8H,18H2,1H3
InChIKeyTZCOTYGAEABQEH-UHFFFAOYSA-N
XLogP4.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine (CID 23589742) is 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine is Cn1nc(-c2cc3ccccc3s2)c2c(F)c(N)ccc21.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine?
The InChIKey is TZCOTYGAEABQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c1-20-11-7-6-10(18)15(17)14(11)16(19-20)13-8-9-4-2-3-5-12(9)21-13/h2-8H,18H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine?
3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine has a molecular weight of 297.36 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine is sourced from PubChem (CID 23589742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).