(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C16H18N2O2S — CID 27128367

IUPAC(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H18N2O2S/c1-21-15-6-4-12(5-7-15)9-13(10-17)16(19)18-11-14-3-2-8-20-14/h4-7,9,14H,2-3,8,11H2,1H3,(H,18,19)/b13-9+/t14-/m0/s1
InChIKeyNVEVNJFBHPHIKI-SSUFTNFISA-N
MW302.40 g/mol
LogP2.61
Rot. Bonds5

About (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 27128367) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID27128367
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H18N2O2S/c1-21-15-6-4-12(5-7-15)9-13(10-17)16(19)18-11-14-3-2-8-20-14/h4-7,9,14H,2-3,8,11H2,1H3,(H,18,19)/b13-9+/t14-/m0/s1
InChIKeyNVEVNJFBHPHIKI-SSUFTNFISA-N
XLogP2.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 27128367) is (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is CSc1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is NVEVNJFBHPHIKI-SSUFTNFISA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-21-15-6-4-12(5-7-15)9-13(10-17)16(19)18-11-14-3-2-8-20-14/h4-7,9,14H,2-3,8,11H2,1H3,(H,18,19)/b13-9+/t14-/m0/s1.
What are the key properties of (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 302.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 27128367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).