(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile

C17H11NOS — CID 129366437

IUPAC(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#C[C@@H](C(=O)c1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H11NOS/c18-10-14(12-6-2-1-3-7-12)17(19)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14H/t14-/m1/s1
InChIKeyLVLDMZAZVMICRA-CQSZACIVSA-N
MW277.35 g/mol
LogP4.39
Rot. Bonds3

About (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile

(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 129366437) has the molecular formula C17H11NOS and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID129366437
Molecular FormulaC17H11NOS
Molecular Weight277.35 g/mol
Exact Mass277.06
IUPAC Name(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#C[C@@H](C(=O)c1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H11NOS/c18-10-14(12-6-2-1-3-7-12)17(19)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14H/t14-/m1/s1
InChIKeyLVLDMZAZVMICRA-CQSZACIVSA-N
XLogP4.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile (CID 129366437) is (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile is N#C[C@@H](C(=O)c1csc2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is LVLDMZAZVMICRA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H11NOS/c18-10-14(12-6-2-1-3-7-12)17(19)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14H/t14-/m1/s1.
What are the key properties of (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile?
(2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 277.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzothiophen-3-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 129366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).