3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

C19H22N2O2S — CID 153412138

IUPAC3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESCc1cccc(CN2C(=O)CCC2C(=O)C(C#N)=S2CCCC2)c1
InChIInChI=1S/C19H22N2O2S/c1-14-5-4-6-15(11-14)13-21-16(7-8-18(21)22)19(23)17(12-20)24-9-2-3-10-24/h4-6,11,16H,2-3,7-10,13H2,1H3
InChIKeyVDQQHHCQDBNPSP-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.81
Rot. Bonds4

About 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (PubChem CID 153412138) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.

Molecular Properties

Compound Name3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
PubChem CID153412138
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESCc1cccc(CN2C(=O)CCC2C(=O)C(C#N)=S2CCCC2)c1
InChIInChI=1S/C19H22N2O2S/c1-14-5-4-6-15(11-14)13-21-16(7-8-18(21)22)19(23)17(12-20)24-9-2-3-10-24/h4-6,11,16H,2-3,7-10,13H2,1H3
InChIKeyVDQQHHCQDBNPSP-UHFFFAOYSA-N
XLogP2.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(4-chloro-2-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
CID 153412129
2-[1-[(3-carbamoylphenyl)methyl]-5-oxopyrrolidin-2-yl]-2-oxoacetic acid
CID 134349522
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
1-benzyl-N-ethyl-N-(3-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110428649
1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
CID 177029919
1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91955337
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095
N-[(3-methylphenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730995
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-ethyl-2-oxoacetamide
CID 139335049
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-cyclobutyl-2-oxoacetamide
CID 134349466
2-(1-benzyl-5-oxopyrrolidin-2-yl)-N-cyclopropyl-2-oxoacetamide
CID 139335074

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The IUPAC name of 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (CID 153412138) is 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.
What is the SMILES notation for 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The canonical SMILES for 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is Cc1cccc(CN2C(=O)CCC2C(=O)C(C#N)=S2CCCC2)c1.
What is the InChIKey of 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The InChIKey is VDQQHHCQDBNPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14-5-4-6-15(11-14)13-21-16(7-8-18(21)22)19(23)17(12-20)24-9-2-3-10-24/h4-6,11,16H,2-3,7-10,13H2,1H3.
What are the key properties of 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile has a molecular weight of 342.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is sourced from PubChem (CID 153412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).