(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide

C20H21NO3S — CID 145018517

IUPAC(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESC=C(O)CN(C(=O)/C(C)=C/c1ccc(-c2ccc(C)cc2)o1)C(C)=S
InChIInChI=1S/C20H21NO3S/c1-13-5-7-17(8-6-13)19-10-9-18(24-19)11-14(2)20(23)21(16(4)25)12-15(3)22/h5-11,22H,3,12H2,1-2,4H3/b14-11+
InChIKeyRVYKHEGAVIQMQO-SDNWHVSQSA-N
MW355.46 g/mol
LogP4.91
Rot. Bonds5

About (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 145018517) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID145018517
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESC=C(O)CN(C(=O)/C(C)=C/c1ccc(-c2ccc(C)cc2)o1)C(C)=S
InChIInChI=1S/C20H21NO3S/c1-13-5-7-17(8-6-13)19-10-9-18(24-19)11-14(2)20(23)21(16(4)25)12-15(3)22/h5-11,22H,3,12H2,1-2,4H3/b14-11+
InChIKeyRVYKHEGAVIQMQO-SDNWHVSQSA-N
XLogP4.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
CID 142957854
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
3-[5-(4-chlorophenyl)furan-2-yl]-2-methyl-1-phenylprop-2-en-1-one
CID 3992867
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 34307396
[4-[2-[5-[4-(2-methylprop-2-enoyloxy)phenyl]furan-2-yl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123286477
1-[(5-phenylfuran-2-yl)methylideneamino]butan-2-one
CID 157308513
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
2-[4-(5-formylfuran-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
CID 169334559
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide (CID 145018517) is (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide is C=C(O)CN(C(=O)/C(C)=C/c1ccc(-c2ccc(C)cc2)o1)C(C)=S.
What is the InChIKey of (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is RVYKHEGAVIQMQO-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-5-7-17(8-6-13)19-10-9-18(24-19)11-14(2)20(23)21(16(4)25)12-15(3)22/h5-11,22H,3,12H2,1-2,4H3/b14-11+.
What are the key properties of (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 355.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethanethioyl-N-(2-hydroxyprop-2-enyl)-2-methyl-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 145018517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).