(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

C21H18ClNO2S — CID 7431908

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCSc1ccc2cc(COC(=O)/C=C/c3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H18ClNO2S/c1-14-3-5-15(6-4-14)7-10-20(24)25-13-17-11-16-8-9-18(26-2)12-19(16)23-21(17)22/h3-12H,13H2,1-2H3/b10-7+
InChIKeyVBEPZUUJTGXKNG-JXMROGBWSA-N
MW383.90 g/mol
LogP5.68
Rot. Bonds5

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7431908) has the molecular formula C21H18ClNO2S and a molecular weight of 383.90 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7431908
Molecular FormulaC21H18ClNO2S
Molecular Weight383.90 g/mol
Exact Mass383.07
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCSc1ccc2cc(COC(=O)/C=C/c3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H18ClNO2S/c1-14-3-5-15(6-4-14)7-10-20(24)25-13-17-11-16-8-9-18(26-2)12-19(16)23-21(17)22/h3-12H,13H2,1-2H3/b10-7+
InChIKeyVBEPZUUJTGXKNG-JXMROGBWSA-N
XLogP5.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
CID 7433893
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 40751210
(2-chloroquinolin-3-yl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456507
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(2,5-dimethylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740706
(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940852

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 7431908) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is CSc1ccc2cc(COC(=O)/C=C/c3ccc(C)cc3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VBEPZUUJTGXKNG-JXMROGBWSA-N. The full InChI is InChI=1S/C21H18ClNO2S/c1-14-3-5-15(6-4-14)7-10-20(24)25-13-17-11-16-8-9-18(26-2)12-19(16)23-21(17)22/h3-12H,13H2,1-2H3/b10-7+.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 383.90 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7431908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).