methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate

C24H21NO4S — CID 102278607

IUPACmethyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\OC(=O)/C(=C(/C)c2cc(-c3ccccc3)sc2C)C1=C(C)C
InChIInChI=1S/C24H21NO4S/c1-13(2)20-21(24(27)29-22(20)18(12-25)23(26)28-5)14(3)17-11-19(30-15(17)4)16-9-7-6-8-10-16/h6-11H,1-5H3/b21-14-,22-18-
InChIKeyKCNIIDMFBHIRHL-FQSNEIABSA-N
MW419.50 g/mol
LogP5.34
Rot. Bonds3

About methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate

methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate (PubChem CID 102278607) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
PubChem CID102278607
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Namemethyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1\OC(=O)/C(=C(/C)c2cc(-c3ccccc3)sc2C)C1=C(C)C
InChIInChI=1S/C24H21NO4S/c1-13(2)20-21(24(27)29-22(20)18(12-25)23(26)28-5)14(3)17-11-19(30-15(17)4)16-9-7-6-8-10-16/h6-11H,1-5H3/b21-14-,22-18-
InChIKeyKCNIIDMFBHIRHL-FQSNEIABSA-N
XLogP5.34
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 57251509
(3Z,4Z)-3,4-bis[1-(2,5-dimethylthiophen-3-yl)ethylidene]oxolane-2,5-dione
CID 101016188
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
CID 13021980
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
CID 3291845
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
4-oxo-6-phenylthiopyran-2-carboxylic acid
CID 171384709
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 13007002
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
2-acetamido-N-(3-methoxyphenyl)-5-phenylthiophene-3-carboxamide
CID 7673753

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate (CID 102278607) is methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate is COC(=O)/C(C#N)=C1\OC(=O)/C(=C(/C)c2cc(-c3ccccc3)sc2C)C1=C(C)C.
What is the InChIKey of methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate?
The InChIKey is KCNIIDMFBHIRHL-FQSNEIABSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-13(2)20-21(24(27)29-22(20)18(12-25)23(26)28-5)14(3)17-11-19(30-15(17)4)16-9-7-6-8-10-16/h6-11H,1-5H3/b21-14-,22-18-.
What are the key properties of methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate?
methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate has a molecular weight of 419.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate is sourced from PubChem (CID 102278607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).