(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C27H22N4O2S — CID 11648412

IUPAC(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cnc(-c2ccco2)c(-c2ccc3[nH]ncc3c2)c1)Cc1csc2ccccc12
InChIInChI=1S/C27H22N4O2S/c28-20(11-19-16-34-26-6-2-1-4-22(19)26)15-33-21-12-23(27(29-14-21)25-5-3-9-32-25)17-7-8-24-18(10-17)13-30-31-24/h1-10,12-14,16,20H,11,15,28H2,(H,30,31)/t20-/m0/s1
InChIKeyBOZYNKLVJSPOLZ-FQEVSTJZSA-N
MW466.57 g/mol
LogP6.05
Rot. Bonds7

About (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 11648412) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID11648412
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cnc(-c2ccco2)c(-c2ccc3[nH]ncc3c2)c1)Cc1csc2ccccc12
InChIInChI=1S/C27H22N4O2S/c28-20(11-19-16-34-26-6-2-1-4-22(19)26)15-33-21-12-23(27(29-14-21)25-5-3-9-32-25)17-7-8-24-18(10-17)13-30-31-24/h1-10,12-14,16,20H,11,15,28H2,(H,30,31)/t20-/m0/s1
InChIKeyBOZYNKLVJSPOLZ-FQEVSTJZSA-N
XLogP6.05
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 11648412) is (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cnc(-c2ccco2)c(-c2ccc3[nH]ncc3c2)c1)Cc1csc2ccccc12.
What is the InChIKey of (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is BOZYNKLVJSPOLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22N4O2S/c28-20(11-19-16-34-26-6-2-1-4-22(19)26)15-33-21-12-23(27(29-14-21)25-5-3-9-32-25)17-7-8-24-18(10-17)13-30-31-24/h1-10,12-14,16,20H,11,15,28H2,(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 466.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzothiophen-3-yl)-3-[[6-(furan-2-yl)-5-(1H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 11648412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).