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

C16H17ClNO2S+ — CID 58623037

IUPACmethyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/p+1
InChIKeyGKTWGGQPFAXNFI-UHFFFAOYSA-O
MW322.84 g/mol
LogP2.26
Rot. Bonds3

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

methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate (PubChem CID 58623037) has the molecular formula C16H17ClNO2S+ and a molecular weight of 322.84 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
PubChem CID58623037
Molecular FormulaC16H17ClNO2S+
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/p+1
InChIKeyGKTWGGQPFAXNFI-UHFFFAOYSA-O
XLogP2.26
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate with MolForge

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Related Compounds

2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride
CID 171114829
methyl 2-(2-chlorocyclohexyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
CID 140501939
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
CID 101263896
methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate
CID 90844643
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
N-[1-(2-chlorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 42934643
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
ethyl hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10388943

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate (CID 58623037) is methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-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-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
The InChIKey is GKTWGGQPFAXNFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/p+1.
What are the key properties of methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate?
methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate has a molecular weight of 322.84 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate is sourced from PubChem (CID 58623037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).