(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile

C15H11NO3S — CID 98449846

IUPAC(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESCOc1cccc(C(=O)[C@H](C#N)C(=O)c2cccs2)c1
InChIInChI=1S/C15H11NO3S/c1-19-11-5-2-4-10(8-11)14(17)12(9-16)15(18)13-6-3-7-20-13/h2-8,12H,1H3/t12-/m0/s1
InChIKeyJEVVPGZHDWBROV-LBPRGKRZSA-N
MW285.32 g/mol
LogP2.96
Rot. Bonds5

About (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile

(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile (PubChem CID 98449846) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
PubChem CID98449846
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESCOc1cccc(C(=O)[C@H](C#N)C(=O)c2cccs2)c1
InChIInChI=1S/C15H11NO3S/c1-19-11-5-2-4-10(8-11)14(17)12(9-16)15(18)13-6-3-7-20-13/h2-8,12H,1H3/t12-/m0/s1
InChIKeyJEVVPGZHDWBROV-LBPRGKRZSA-N
XLogP2.96
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxybenzoyl)butanenitrile
CID 15416394
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
(2R)-2-cyano-N-(3-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 7119786
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
3-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918037
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
(2R)-2-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 98449848
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
N-(3-cyanothiophen-2-yl)-3-methoxybenzamide
CID 2377141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The IUPAC name of (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile (CID 98449846) is (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile is COc1cccc(C(=O)[C@H](C#N)C(=O)c2cccs2)c1.
What is the InChIKey of (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The InChIKey is JEVVPGZHDWBROV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-11-5-2-4-10(8-11)14(17)12(9-16)15(18)13-6-3-7-20-13/h2-8,12H,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile has a molecular weight of 285.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 98449846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).