(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate

C18H13ClN2O4S — CID 7433893

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
SMILESCSc1ccc2cc(COC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C18H13ClN2O4S/c1-26-13-7-6-11-8-12(17(19)20-15(11)9-13)10-25-18(22)14-4-2-3-5-16(14)21(23)24/h2-9H,10H2,1H3
InChIKeyNOKUIDRVEALYGI-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.88
Rot. Bonds5

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate (PubChem CID 7433893) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
PubChem CID7433893
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
SMILESCSc1ccc2cc(COC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1
InChIInChI=1S/C18H13ClN2O4S/c1-26-13-7-6-11-8-12(17(19)20-15(11)9-13)10-25-18(22)14-4-2-3-5-16(14)21(23)24/h2-9H,10H2,1H3
InChIKeyNOKUIDRVEALYGI-UHFFFAOYSA-N
XLogP4.88
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119820
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline
CID 8006241

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate (CID 7433893) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate is CSc1ccc2cc(COC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate?
The InChIKey is NOKUIDRVEALYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-26-13-7-6-11-8-12(17(19)20-15(11)9-13)10-25-18(22)14-4-2-3-5-16(14)21(23)24/h2-9H,10H2,1H3.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate has a molecular weight of 388.83 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate is sourced from PubChem (CID 7433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).