[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate

C17H15ClN2O5S — CID 6338015

IUPAC[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
SMILESCc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+
InChIKeyQQCSUWGQBREWRO-XDJHFCHBSA-N
MW394.84 g/mol
LogP3.22
Rot. Bonds3

About [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate

[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate (PubChem CID 6338015) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
PubChem CID6338015
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
SMILESCc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+
InChIKeyQQCSUWGQBREWRO-XDJHFCHBSA-N
XLogP3.22
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate with MolForge

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Related Compounds

[(4E)-7-chloro-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-(2-methylphenyl)methanone
CID 15020410
[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
CID 24838873
[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate
CID 10502895
potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
CID 23698151
(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 10734153
(7-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)-(2-methylphenyl)methanone
CID 54298287
[(4E)-6-chloro-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-(2,4-dichlorophenyl)methanone;methanesulfonic acid
CID 88518331
2-chloro-4-(2-methylbenzoyl)-5,6-dihydrothieno[3,2-b]pyridin-7-one
CID 10518705
5-chloro-2-methoxy-N-[[1-(2-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102558
potassium [(Z)-[6-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
CID 102119144
[(E)-(5-chloro-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate
CID 10669517
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198

Frequently Asked Questions

What is the IUPAC name of [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The IUPAC name of [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate (CID 6338015) is [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate.
What is the SMILES notation for [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The canonical SMILES for [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate is Cc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The InChIKey is QQCSUWGQBREWRO-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+.
What are the key properties of [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate has a molecular weight of 394.84 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate is sourced from PubChem (CID 6338015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).