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

C24H22N4OS — CID 23647003

IUPAC(2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4csc5ccccc45)c3)cc12
InChIInChI=1S/C24H22N4OS/c1-15-22-10-16(6-7-23(22)28-27-15)17-9-20(12-26-11-17)29-13-19(25)8-18-14-30-24-5-3-2-4-21(18)24/h2-7,9-12,14,19H,8,13,25H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyYULFZKNFQQGIAT-IBGZPJMESA-N
MW414.53 g/mol
LogP5.10
Rot. Bonds6

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

(2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647003) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23647003
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4csc5ccccc45)c3)cc12
InChIInChI=1S/C24H22N4OS/c1-15-22-10-16(6-7-23(22)28-27-15)17-9-20(12-26-11-17)29-13-19(25)8-18-14-30-24-5-3-2-4-21(18)24/h2-7,9-12,14,19H,8,13,25H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyYULFZKNFQQGIAT-IBGZPJMESA-N
XLogP5.10
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 23647003) is (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4csc5ccccc45)c3)cc12.
What is the InChIKey of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is YULFZKNFQQGIAT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N4OS/c1-15-22-10-16(6-7-23(22)28-27-15)17-9-20(12-26-11-17)29-13-19(25)8-18-14-30-24-5-3-2-4-21(18)24/h2-7,9-12,14,19H,8,13,25H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 414.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzothiophen-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).