2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride

C15H15Cl2NO2S — CID 171114829

IUPAC2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride
SMILESO=C(O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1.[Cl-]
InChIInChI=1S/C15H14ClNO2S.ClH/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H
InChIKeyFOKSIOUPGDBSLC-UHFFFAOYSA-N
MW344.26 g/mol
LogP-0.83
Rot. Bonds3

About 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride

2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride (PubChem CID 171114829) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride
PubChem CID171114829
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC Name2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride
SMILESO=C(O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1.[Cl-]
InChIInChI=1S/C15H14ClNO2S.ClH/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H
InChIKeyFOKSIOUPGDBSLC-UHFFFAOYSA-N
XLogP-0.83
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
CID 58623037
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride
CID 23106048
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
CID 70104720
N-[1-(2-chlorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 42934643
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;perchloric acid
CID 87203169
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl] (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87956878
2-acetyloxybenzoic acid;(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
CID 18395083
5-[(1R)-1-(2-chlorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 59078186
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-pyrrolidin-1-ylethanone
CID 13274794
2-(2-chlorophenyl)-2-[(4S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-4-yl]acetic acid
CID 69321795

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride?
The IUPAC name of 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride (CID 171114829) is 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride?
The canonical SMILES for 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride is O=C(O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1.[Cl-].
What is the InChIKey of 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride?
The InChIKey is FOKSIOUPGDBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S.ClH/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1H.
What are the key properties of 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride?
2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride has a molecular weight of 344.26 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetic acid chloride is sourced from PubChem (CID 171114829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).