tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C18H20FNO2S — CID 138556098

IUPACtert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sccc2C1c1cccc(F)c1
InChIInChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-9-7-15-14(8-10-23-15)16(20)12-5-4-6-13(19)11-12/h4-6,8,10-11,16H,7,9H2,1-3H3
InChIKeyNNALZYIRQXXGSY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 138556098) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID138556098
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Nametert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sccc2C1c1cccc(F)c1
InChIInChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-9-7-15-14(8-10-23-15)16(20)12-5-4-6-13(19)11-12/h4-6,8,10-11,16H,7,9H2,1-3H3
InChIKeyNNALZYIRQXXGSY-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 57325764
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392531
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
6-Allyl-7-phenyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine
CID 14548168
1-(4-acetylpiperazin-1-yl)-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078549
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46168000
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-fluorophenyl)methylsulfinyl]ethanone
CID 47022797
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-fluorophenyl)methylsulfinyl]ethanone
CID 51077443
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71890018
1-[(3R,3AR,7AS)-5-Benzyl-3-(thiophen-3-YL)-hexahydro-2H-pyrrolo[3,2-C]pyridin-1-YL]ethanone
CID 92550017
1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 122392525
1-(4-cyclohexyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 138556098) is tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sccc2C1c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is NNALZYIRQXXGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-9-7-15-14(8-10-23-15)16(20)12-5-4-6-13(19)11-12/h4-6,8,10-11,16H,7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 138556098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).