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

C18H18FNO2S — CID 19919505

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCc2sc(O)cc2C1
InChIInChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2
InChIKeyMPLQNQUWLWGOET-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.67
Rot. Bonds4

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

1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 19919505) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID19919505
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCc2sc(O)cc2C1
InChIInChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2
InChIKeyMPLQNQUWLWGOET-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 19919505) is 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(C1CC1)C(c1ccccc1F)N1CCc2sc(O)cc2C1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is MPLQNQUWLWGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 331.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 19919505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).