(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C17H15NO2S — CID 91230006

IUPAC(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1csc3ccccc13)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H15NO2S/c19-16-14-9-5-6-10(7-9)15(14)17(20)18(16)12-8-21-13-4-2-1-3-11(12)13/h1-4,8-10,19-20H,5-7H2/t9-,10+
InChIKeyIXRJAIYJHHGLPJ-AOOOYVTPSA-N
MW297.38 g/mol
LogP4.47
Rot. Bonds1

About (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91230006) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91230006
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1csc3ccccc13)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H15NO2S/c19-16-14-9-5-6-10(7-9)15(14)17(20)18(16)12-8-21-13-4-2-1-3-11(12)13/h1-4,8-10,19-20H,5-7H2/t9-,10+
InChIKeyIXRJAIYJHHGLPJ-AOOOYVTPSA-N
XLogP4.47
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-quinolin-6-yl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91307807
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CID 65020600
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CID 115813663
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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91230006) is (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1csc3ccccc13)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is IXRJAIYJHHGLPJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-16-14-9-5-6-10(7-9)15(14)17(20)18(16)12-8-21-13-4-2-1-3-11(12)13/h1-4,8-10,19-20H,5-7H2/t9-,10+.
What are the key properties of (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 297.38 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91230006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).