1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one

C18H18FNOS — CID 122361313

IUPAC1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c1-2-3-4-17(21)20-11-9-16-15(10-12-22-16)18(20)13-5-7-14(19)8-6-13/h2,5-8,10,12,18H,1,3-4,9,11H2/t18-/m1/s1
InChIKeyQDGJVWXPEOFKEK-GOSISDBHSA-N
MW315.41 g/mol
LogP4.33
Rot. Bonds4

About 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one

1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one (PubChem CID 122361313) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one
PubChem CID122361313
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c1-2-3-4-17(21)20-11-9-16-15(10-12-22-16)18(20)13-5-7-14(19)8-6-13/h2,5-8,10,12,18H,1,3-4,9,11H2/t18-/m1/s1
InChIKeyQDGJVWXPEOFKEK-GOSISDBHSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The IUPAC name of 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one (CID 122361313) is 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one is C=CCCC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one?
The InChIKey is QDGJVWXPEOFKEK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-2-3-4-17(21)20-11-9-16-15(10-12-22-16)18(20)13-5-7-14(19)8-6-13/h2,5-8,10,12,18H,1,3-4,9,11H2/t18-/m1/s1.
What are the key properties of 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one?
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pent-4-en-1-one is sourced from PubChem (CID 122361313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).