methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate

C16H23ClNO2S+ — CID 140501939

IUPACmethyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
SMILESCOC(=O)C(C1CCCCC1Cl)[NH+]1CCc2sccc2C1
InChIInChI=1S/C16H22ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h7,9,12-13,15H,2-6,8,10H2,1H3/p+1
InChIKeyXKOQNWATMWALHH-UHFFFAOYSA-O
MW328.88 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate

methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate (PubChem CID 140501939) has the molecular formula C16H23ClNO2S+ and a molecular weight of 328.88 g/mol. Its IUPAC name is methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
PubChem CID140501939
Molecular FormulaC16H23ClNO2S+
Molecular Weight328.88 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
SMILESCOC(=O)C(C1CCCCC1Cl)[NH+]1CCc2sccc2C1
InChIInChI=1S/C16H22ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h7,9,12-13,15H,2-6,8,10H2,1H3/p+1
InChIKeyXKOQNWATMWALHH-UHFFFAOYSA-O
XLogP2.03
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.88
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The IUPAC name of methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate (CID 140501939) is methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The canonical SMILES for methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate is COC(=O)C(C1CCCCC1Cl)[NH+]1CCc2sccc2C1.
What is the InChIKey of methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The InChIKey is XKOQNWATMWALHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h7,9,12-13,15H,2-6,8,10H2,1H3/p+1.
What are the key properties of methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate has a molecular weight of 328.88 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate is sourced from PubChem (CID 140501939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).