ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate

C20H21NO4S — CID 102098728

IUPACethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)14-16-12-13-21(19-7-5-4-6-18(16)19)26(23,24)17-10-8-15(2)9-11-17/h4-11,14H,3,12-13H2,1-2H3/b16-14+
InChIKeyHIYXYNMQIUFVIN-JQIJEIRASA-N
MW371.46 g/mol
LogP3.54
Rot. Bonds4

About ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate

ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate (PubChem CID 102098728) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
PubChem CID102098728
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)14-16-12-13-21(19-7-5-4-6-18(16)19)26(23,24)17-10-8-15(2)9-11-17/h4-11,14H,3,12-13H2,1-2H3/b16-14+
InChIKeyHIYXYNMQIUFVIN-JQIJEIRASA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate (CID 102098728) is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate is CCOC(=O)/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate?
The InChIKey is HIYXYNMQIUFVIN-JQIJEIRASA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(22)14-16-12-13-21(19-7-5-4-6-18(16)19)26(23,24)17-10-8-15(2)9-11-17/h4-11,14H,3,12-13H2,1-2H3/b16-14+.
What are the key properties of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate?
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate is sourced from PubChem (CID 102098728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).