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

C16H16ClNO2S — CID 7433162

IUPACcis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,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-RNCFNFMXSA-N
MW321.83 g/mol
LogP4.31
Rot. Bonds4

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

cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7433162) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7433162
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Namecis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,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-RNCFNFMXSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7433162) is cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate is CSc1ccc2cc(COC(=O)[C@H]3C[C@H]3C)c(Cl)nc2c1.
What is the InChIKey of cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KCJJDNYCTVHSCF-RNCFNFMXSA-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 cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,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 cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7433162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).