trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate

C16H16ClNO2S — CID 7433160

IUPACtrans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCSc1ccc2cc(COC(=O)[C@@H]3C[C@H]3C)c(Cl)nc2c1
InChIInChI=1S/C16H16ClNO2S/c1-9-5-13(9)16(19)20-8-11-6-10-3-4-12(21-2)7-14(10)18-15(11)17/h3-4,6-7,9,13H,5,8H2,1-2H3/t9-,13-/m1/s1
InChIKeyKCJJDNYCTVHSCF-NOZJJQNGSA-N
MW321.83 g/mol
LogP4.31
Rot. Bonds4

About trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7433160) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7433160
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Nametrans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCSc1ccc2cc(COC(=O)[C@@H]3C[C@H]3C)c(Cl)nc2c1
InChIInChI=1S/C16H16ClNO2S/c1-9-5-13(9)16(19)20-8-11-6-10-3-4-12(21-2)7-14(10)18-15(11)17/h3-4,6-7,9,13H,5,8H2,1-2H3/t9-,13-/m1/s1
InChIKeyKCJJDNYCTVHSCF-NOZJJQNGSA-N
XLogP4.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(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 (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 24683783
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
CID 7433893
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
cis-(2,4-dichlorophenyl)methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2376302
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053715

Frequently Asked Questions

What is the IUPAC name of trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7433160) is trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate is CSc1ccc2cc(COC(=O)[C@@H]3C[C@H]3C)c(Cl)nc2c1.
What is the InChIKey of trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KCJJDNYCTVHSCF-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-9-5-13(9)16(19)20-8-11-6-10-3-4-12(21-2)7-14(10)18-15(11)17/h3-4,6-7,9,13H,5,8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 321.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7433160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).