(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C14H16N2O2S — CID 789351

IUPAC(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C(/C#N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7-/t12-/m0/s1
InChIKeyCRDCXSIUDXWJMF-RDQDRAATSA-N
MW276.36 g/mol
LogP2.26
Rot. Bonds4

About (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 789351) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID789351
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccsc1/C=C(/C#N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7-/t12-/m0/s1
InChIKeyCRDCXSIUDXWJMF-RDQDRAATSA-N
XLogP2.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.26
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

(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94846879
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358
(E)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 9247455
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 789351) is (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is Cc1ccsc1/C=C(/C#N)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is CRDCXSIUDXWJMF-RDQDRAATSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7-/t12-/m0/s1.
What are the key properties of (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 276.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).