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

C18H19ClFNO2S — CID 138556096

IUPACtert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(Cl)cc2C1c1cccc(F)c1
InChIInChI=1S/C18H19ClFNO2S/c1-18(2,3)23-17(22)21-8-7-14-13(10-15(19)24-14)16(21)11-5-4-6-12(20)9-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyFWFGEBASHFZWOQ-UHFFFAOYSA-N
MW367.87 g/mol
LogP5.42
Rot. Bonds1

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

tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 138556096) has the molecular formula C18H19ClFNO2S and a molecular weight of 367.87 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID138556096
Molecular FormulaC18H19ClFNO2S
Molecular Weight367.87 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(Cl)cc2C1c1cccc(F)c1
InChIInChI=1S/C18H19ClFNO2S/c1-18(2,3)23-17(22)21-8-7-14-13(10-15(19)24-14)16(21)11-5-4-6-12(20)9-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyFWFGEBASHFZWOQ-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-sulfanylpropan-1-one
CID 177681164
Tert-butyl 2-(3-chloro-4-fluorophenyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68470040
tert-butyl 2-bromo-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556094
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556098
tert-butyl 4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556101
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556107
2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
CID 138556108
tert-butyl (4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 148027357
(E)-1-[2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
CID 155128705
1-[(4R)-2-chloro-4-(2-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140655
(E)-1-[(4S)-2-chloro-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-fluorobut-2-en-1-one
CID 155140659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 138556096) is tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(Cl)cc2C1c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is FWFGEBASHFZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2S/c1-18(2,3)23-17(22)21-8-7-14-13(10-15(19)24-14)16(21)11-5-4-6-12(20)9-11/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 367.87 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 138556096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).