[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate

C18H17NO4S — CID 129252363

IUPAC[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S)cc2)ccc1OC(C)=O
InChIInChI=1S/C18H17NO4S/c1-12(20)23-16-9-3-13(11-17(16)22-2)4-10-18(21)19-14-5-7-15(24)8-6-14/h3-11,24H,1-2H3,(H,19,21)/b10-4+
InChIKeyQMZFJCPFAUDDOF-ONNFQVAWSA-N
MW343.40 g/mol
LogP3.56
Rot. Bonds5

About [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate (PubChem CID 129252363) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
PubChem CID129252363
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S)cc2)ccc1OC(C)=O
InChIInChI=1S/C18H17NO4S/c1-12(20)23-16-9-3-13(11-17(16)22-2)4-10-18(21)19-14-5-7-15(24)8-6-14/h3-11,24H,1-2H3,(H,19,21)/b10-4+
InChIKeyQMZFJCPFAUDDOF-ONNFQVAWSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
3-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyanilino)phenyl]prop-2-enamide
CID 3469016
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate (CID 129252363) is [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)Nc2ccc(S)cc2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate?
The InChIKey is QMZFJCPFAUDDOF-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(20)23-16-9-3-13(11-17(16)22-2)4-10-18(21)19-14-5-7-15(24)8-6-14/h3-11,24H,1-2H3,(H,19,21)/b10-4+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate has a molecular weight of 343.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 129252363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).