[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C19H23NO3S — CID 53389368

IUPAC[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)C2[C@@H](/C=C(\C#N)SC)C2(C)C)CC1=O
InChIInChI=1S/C19H23NO3S/c1-6-7-13-11(2)16(9-15(13)21)23-18(22)17-14(19(17,3)4)8-12(10-20)24-5/h6,8,14,16-17H,1,7,9H2,2-5H3/b12-8+/t14-,16+,17?/m1/s1
InChIKeyCYCGLHMXMCFBQV-VXMPRQMMSA-N
MW345.46 g/mol
LogP3.81
Rot. Bonds6

About [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 53389368) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID53389368
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)C2[C@@H](/C=C(\C#N)SC)C2(C)C)CC1=O
InChIInChI=1S/C19H23NO3S/c1-6-7-13-11(2)16(9-15(13)21)23-18(22)17-14(19(17,3)4)8-12(10-20)24-5/h6,8,14,16-17H,1,7,9H2,2-5H3/b12-8+/t14-,16+,17?/m1/s1
InChIKeyCYCGLHMXMCFBQV-VXMPRQMMSA-N
XLogP3.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 53389368) is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)[C@@H](OC(=O)C2[C@@H](/C=C(\C#N)SC)C2(C)C)CC1=O.
What is the InChIKey of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CYCGLHMXMCFBQV-VXMPRQMMSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-6-7-13-11(2)16(9-15(13)21)23-18(22)17-14(19(17,3)4)8-12(10-20)24-5/h6,8,14,16-17H,1,7,9H2,2-5H3/b12-8+/t14-,16+,17?/m1/s1.
What are the key properties of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 53389368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).