ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate

C20H15NO2S — CID 6048317

IUPACethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H15NO2S/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12H,2H2,1H3/b17-16-
InChIKeyDULIKGKDHIFEHI-MSUUIHNZSA-N
MW333.41 g/mol
LogP4.67
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate

ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate (PubChem CID 6048317) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
PubChem CID6048317
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Nameethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H15NO2S/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12H,2H2,1H3/b17-16-
InChIKeyDULIKGKDHIFEHI-MSUUIHNZSA-N
XLogP4.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
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

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ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
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ethyl 2-cyano-2-(5,7-dimethyl-2-phenylchromen-4-ylidene)acetate
CID 3690007
CID 11130541
CID 11130541
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ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile
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ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361
ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
CID 110209112
ethyl (2Z)-2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]acetate
CID 164995154

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate (CID 6048317) is ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate is CCOC(=O)/C(C#N)=C1/C=C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate?
The InChIKey is DULIKGKDHIFEHI-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H15NO2S/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12H,2H2,1H3/b17-16-.
What are the key properties of ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate has a molecular weight of 333.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate is sourced from PubChem (CID 6048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).