2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide

C20H20N2O3S — CID 87011880

IUPAC2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2csc3c2CCC(C)C3)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-15-17(11-26-18(15)8-12)19(23)16(10-21)20(24)22-13-4-3-5-14(9-13)25-2/h3-5,9,11-12,16H,6-8H2,1-2H3,(H,22,24)
InChIKeyGHLJLKXKGPXYID-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.84
Rot. Bonds5

About 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide

2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide (PubChem CID 87011880) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide
PubChem CID87011880
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2csc3c2CCC(C)C3)c1
InChIInChI=1S/C20H20N2O3S/c1-12-6-7-15-17(11-26-18(15)8-12)19(23)16(10-21)20(24)22-13-4-3-5-14(9-13)25-2/h3-5,9,11-12,16H,6-8H2,1-2H3,(H,22,24)
InChIKeyGHLJLKXKGPXYID-UHFFFAOYSA-N
XLogP3.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
CID 51119454
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-cyano-N-(3-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-3-oxopent-4-enamide
CID 76885729
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide?
The IUPAC name of 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide (CID 87011880) is 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide is COc1cccc(NC(=O)C(C#N)C(=O)c2csc3c2CCC(C)C3)c1.
What is the InChIKey of 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide?
The InChIKey is GHLJLKXKGPXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-6-7-15-17(11-26-18(15)8-12)19(23)16(10-21)20(24)22-13-4-3-5-14(9-13)25-2/h3-5,9,11-12,16H,6-8H2,1-2H3,(H,22,24).
What are the key properties of 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide?
2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide has a molecular weight of 368.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide is sourced from PubChem (CID 87011880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).