2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C16H15ClFNO2S2 — CID 47022774

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CS(=O)Cc1ccc(F)cc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H15ClFNO2S2/c17-14-7-13(18)2-1-12(14)9-23(21)10-16(20)19-5-3-15-11(8-19)4-6-22-15/h1-2,4,6-7H,3,5,8-10H2
InChIKeyGAMBVXOVERANCP-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.37
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 47022774) has the molecular formula C16H15ClFNO2S2 and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID47022774
Molecular FormulaC16H15ClFNO2S2
Molecular Weight371.89 g/mol
Exact Mass371.02
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CS(=O)Cc1ccc(F)cc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H15ClFNO2S2/c17-14-7-13(18)2-1-12(14)9-23(21)10-16(20)19-5-3-15-11(8-19)4-6-22-15/h1-2,4,6-7H,3,5,8-10H2
InChIKeyGAMBVXOVERANCP-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 47022774) is 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CS(=O)Cc1ccc(F)cc1Cl)N1CCc2sccc2C1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is GAMBVXOVERANCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2S2/c17-14-7-13(18)2-1-12(14)9-23(21)10-16(20)19-5-3-15-11(8-19)4-6-22-15/h1-2,4,6-7H,3,5,8-10H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 371.89 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 47022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).