US10941138, Example 47

C17H17FN2OS — CID 135145256

IUPAC3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine
SMILESCNCCC(C1=C(C=CS1)F)OC2=CC=CC3=C2C=NC=C3
InChIInChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3
InChIKeyKNCJEJULKKTIEE-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.30
Rot. Bonds6

About US10941138, Example 47

US10941138, Example 47 (PubChem CID 135145256) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameUS10941138, Example 47
PubChem CID135145256
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine
SMILESCNCCC(C1=C(C=CS1)F)OC2=CC=CC3=C2C=NC=C3
InChIInChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3
InChIKeyKNCJEJULKKTIEE-UHFFFAOYSA-N
XLogP3.30
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity347

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US10941138, Example 47?
The IUPAC name of US10941138, Example 47 (CID 135145256) is 3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine.
What is the SMILES notation for US10941138, Example 47?
The canonical SMILES for US10941138, Example 47 is CNCCC(C1=C(C=CS1)F)OC2=CC=CC3=C2C=NC=C3.
What is the InChIKey of US10941138, Example 47?
The InChIKey is KNCJEJULKKTIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3.
What are the key properties of US10941138, Example 47?
US10941138, Example 47 has a molecular weight of 316.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US10941138, Example 47 is sourced from PubChem (CID 135145256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).