2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C16H17NO3S — CID 171939780

IUPAC2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N
InChIInChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyCXUZNJMLOBXHLR-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.44
Rot. Bonds3

About 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171939780) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171939780
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N
InChIInChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyCXUZNJMLOBXHLR-UHFFFAOYSA-N
XLogP2.44
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171944124
(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940588
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
2-methoxy-5-propanoylbenzonitrile
CID 39238144
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53215729
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171939780) is 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is COc1ccc(C(=O)C2CC3CCC(C2)S3=O)cc1C#N.
What is the InChIKey of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is CXUZNJMLOBXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-15-5-2-10(6-12(15)9-17)16(18)11-7-13-3-4-14(8-11)21(13)19/h2,5-6,11,13-14H,3-4,7-8H2,1H3.
What are the key properties of 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 303.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171939780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).