thietan-3-yl 2-methylquinoline-4-carboxylate

C14H13NO2S — CID 167776561

IUPACthietan-3-yl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OC2CSC2)c2ccccc2n1
InChIInChI=1S/C14H13NO2S/c1-9-6-12(14(16)17-10-7-18-8-10)11-4-2-3-5-13(11)15-9/h2-6,10H,7-8H2,1H3
InChIKeyRHAXSNLLMGHZIE-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.82
Rot. Bonds2

About thietan-3-yl 2-methylquinoline-4-carboxylate

thietan-3-yl 2-methylquinoline-4-carboxylate (PubChem CID 167776561) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is thietan-3-yl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namethietan-3-yl 2-methylquinoline-4-carboxylate
PubChem CID167776561
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namethietan-3-yl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OC2CSC2)c2ccccc2n1
InChIInChI=1S/C14H13NO2S/c1-9-6-12(14(16)17-10-7-18-8-10)11-4-2-3-5-13(11)15-9/h2-6,10H,7-8H2,1H3
InChIKeyRHAXSNLLMGHZIE-UHFFFAOYSA-N
XLogP2.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-methylquinoline-4-carboxylate
CID 804130
cyclopentyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 75422217
(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
CID 60642151
2-(4-chlorophenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 7351431
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
3-methyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 105077594
2-methoxy-1-(2-methylquinolin-4-yl)ethanone
CID 105115074
(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
(3-cyanophenyl) 2-methylquinoline-4-carboxylate
CID 18080090
1-(2-methylquinolin-4-yl)prop-2-yn-1-one
CID 105108238
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 70712754
(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone
CID 110485308

Frequently Asked Questions

What is the IUPAC name of thietan-3-yl 2-methylquinoline-4-carboxylate?
The IUPAC name of thietan-3-yl 2-methylquinoline-4-carboxylate (CID 167776561) is thietan-3-yl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for thietan-3-yl 2-methylquinoline-4-carboxylate?
The canonical SMILES for thietan-3-yl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OC2CSC2)c2ccccc2n1.
What is the InChIKey of thietan-3-yl 2-methylquinoline-4-carboxylate?
The InChIKey is RHAXSNLLMGHZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9-6-12(14(16)17-10-7-18-8-10)11-4-2-3-5-13(11)15-9/h2-6,10H,7-8H2,1H3.
What are the key properties of thietan-3-yl 2-methylquinoline-4-carboxylate?
thietan-3-yl 2-methylquinoline-4-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thietan-3-yl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 167776561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).