7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile

C15H12BrFN2S — CID 54092795

IUPAC7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)C2SCCC2=N1
InChIInChI=1S/C15H12BrFN2S/c1-8-10(7-18)14(15-13(19-8)4-5-20-15)9-2-3-12(17)11(16)6-9/h2-3,6,14-15H,4-5H2,1H3
InChIKeyMVAJWVXJLOALPM-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.43
Rot. Bonds1

About 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile

7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 54092795) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
PubChem CID54092795
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)C2SCCC2=N1
InChIInChI=1S/C15H12BrFN2S/c1-8-10(7-18)14(15-13(19-8)4-5-20-15)9-2-3-12(17)11(16)6-9/h2-3,6,14-15H,4-5H2,1H3
InChIKeyMVAJWVXJLOALPM-UHFFFAOYSA-N
XLogP4.43
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile with MolForge

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Related Compounds

9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10109250
9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 54081931
4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10133122
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881
9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazolidine
CID 66219888
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile (CID 54092795) is 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile is CC1=C(C#N)C(c2ccc(F)c(Br)c2)C2SCCC2=N1.
What is the InChIKey of 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is MVAJWVXJLOALPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-8-10(7-18)14(15-13(19-8)4-5-20-15)9-2-3-12(17)11(16)6-9/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile?
7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 351.24 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 54092795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).