(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

C21H23NO4S — CID 71682375

IUPAC(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(\Nc2ccccc2)SC)cc(OC)c1OC
InChIInChI=1S/C21H23NO4S/c1-24-18-12-15(13-19(25-2)21(18)26-3)10-11-17(23)14-20(27-4)22-16-8-6-5-7-9-16/h5-14,22H,1-4H3/b11-10+,20-14+
InChIKeyANTJMCLNSKHFEM-KCIHDACCSA-N
MW385.49 g/mol
LogP4.61
Rot. Bonds9

About (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 71682375) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID71682375
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(\Nc2ccccc2)SC)cc(OC)c1OC
InChIInChI=1S/C21H23NO4S/c1-24-18-12-15(13-19(25-2)21(18)26-3)10-11-17(23)14-20(27-4)22-16-8-6-5-7-9-16/h5-14,22H,1-4H3/b11-10+,20-14+
InChIKeyANTJMCLNSKHFEM-KCIHDACCSA-N
XLogP4.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one with MolForge

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Related Compounds

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(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
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(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
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(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
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N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
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methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (CID 71682375) is (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C(\Nc2ccccc2)SC)cc(OC)c1OC.
What is the InChIKey of (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is ANTJMCLNSKHFEM-KCIHDACCSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-24-18-12-15(13-19(25-2)21(18)26-3)10-11-17(23)14-20(27-4)22-16-8-6-5-7-9-16/h5-14,22H,1-4H3/b11-10+,20-14+.
What are the key properties of (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 385.49 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71682375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).