tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C18H20FNO2S — CID 138556107

IUPACtert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(F)cc2C1c1ccccc1
InChIInChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-10-9-14-13(11-15(19)23-14)16(20)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyRHKIPJDNOPIGFE-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 138556107) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID138556107
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Nametert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(F)cc2C1c1ccccc1
InChIInChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-10-9-14-13(11-15(19)23-14)16(20)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyRHKIPJDNOPIGFE-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

US11142526, Example 50
CID 137533121
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
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-[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
Tert-butyl 4-(14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,11(15),12-pentaen-13-ylmethyl)piperidine-1-carboxylate
CID 145959578
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)octan-1-one
CID 172440598
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
(R)-1-(4-(4-fluorophenyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)pent-4-en-1-one
CID 122361313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 138556107) is tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(F)cc2C1c1ccccc1.
What is the InChIKey of tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is RHKIPJDNOPIGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-18(2,3)22-17(21)20-10-9-14-13(11-15(19)23-14)16(20)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-fluoro-4-phenyl-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 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 138556107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).