methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate

C16H17ClNO2S+ — CID 172782956

IUPACmethyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate
SMILESCOC(=O)CN1CCc2c(cc[s+]2-c2ccccc2Cl)C1
InChIInChI=1S/C16H17ClNO2S/c1-20-16(19)11-18-8-6-14-12(10-18)7-9-21(14)15-5-3-2-4-13(15)17/h2-5,7,9H,6,8,10-11H2,1H3/q+1
InChIKeyOMUSXEITINHGLL-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.61
Rot. Bonds3

About methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate

methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate (PubChem CID 172782956) has the molecular formula C16H17ClNO2S+ and a molecular weight of 322.84 g/mol. Its IUPAC name is methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate
PubChem CID172782956
Molecular FormulaC16H17ClNO2S+
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate
SMILESCOC(=O)CN1CCc2c(cc[s+]2-c2ccccc2Cl)C1
InChIInChI=1S/C16H17ClNO2S/c1-20-16(19)11-18-8-6-14-12(10-18)7-9-21(14)15-5-3-2-4-13(15)17/h2-5,7,9H,6,8,10-11H2,1H3/q+1
InChIKeyOMUSXEITINHGLL-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate?
The IUPAC name of methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate (CID 172782956) is methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate is COC(=O)CN1CCc2c(cc[s+]2-c2ccccc2Cl)C1.
What is the InChIKey of methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate?
The InChIKey is OMUSXEITINHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClNO2S/c1-20-16(19)11-18-8-6-14-12(10-18)7-9-21(14)15-5-3-2-4-13(15)17/h2-5,7,9H,6,8,10-11H2,1H3/q+1.
What are the key properties of methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate?
methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate has a molecular weight of 322.84 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-1-ium-5-yl]acetate is sourced from PubChem (CID 172782956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).