(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C21H20N2O4S — CID 22784782

IUPAC(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H20N2O4S/c24-19(11-12-21(26)27)22-16-7-9-17(10-8-16)28-14-20(25)23-13-3-5-15-4-1-2-6-18(15)23/h1-2,4,6-12H,3,5,13-14H2,(H,22,24)(H,26,27)/b12-11+
InChIKeyKIDLDDBHIDPYBJ-VAWYXSNFSA-N
MW396.47 g/mol
LogP3.34
Rot. Bonds6

About (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22784782) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22784782
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H20N2O4S/c24-19(11-12-21(26)27)22-16-7-9-17(10-8-16)28-14-20(25)23-13-3-5-15-4-1-2-6-18(15)23/h1-2,4,6-12H,3,5,13-14H2,(H,22,24)(H,26,27)/b12-11+
InChIKeyKIDLDDBHIDPYBJ-VAWYXSNFSA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 19059406
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22777398
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179
8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784791
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193266
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193483

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22784782) is (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is KIDLDDBHIDPYBJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19(11-12-21(26)27)22-16-7-9-17(10-8-16)28-14-20(25)23-13-3-5-15-4-1-2-6-18(15)23/h1-2,4,6-12H,3,5,13-14H2,(H,22,24)(H,26,27)/b12-11+.
What are the key properties of (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).