2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

C21H20FN5OS2 — CID 95060728

IUPAC2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(-c2nnc(SCc3ccccc3F)n2C[C@H]2CCCO2)sc2ncccc12
InChIInChI=1S/C21H20FN5OS2/c22-16-8-2-1-5-13(16)12-29-21-26-25-19(27(21)11-14-6-4-10-28-14)18-17(23)15-7-3-9-24-20(15)30-18/h1-3,5,7-9,14H,4,6,10-12,23H2/t14-/m1/s1
InChIKeyWKJFCOPUWNUSQL-CQSZACIVSA-N
MW441.56 g/mol
LogP4.75
Rot. Bonds6

About 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (PubChem CID 95060728) has the molecular formula C21H20FN5OS2 and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
PubChem CID95060728
Molecular FormulaC21H20FN5OS2
Molecular Weight441.56 g/mol
Exact Mass441.11
IUPAC Name2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(-c2nnc(SCc3ccccc3F)n2C[C@H]2CCCO2)sc2ncccc12
InChIInChI=1S/C21H20FN5OS2/c22-16-8-2-1-5-13(16)12-29-21-26-25-19(27(21)11-14-6-4-10-28-14)18-17(23)15-7-3-9-24-20(15)30-18/h1-3,5,7-9,14H,4,6,10-12,23H2/t14-/m1/s1
InChIKeyWKJFCOPUWNUSQL-CQSZACIVSA-N
XLogP4.75
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 53046829
2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 95060699
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 92902661
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 53046827
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 95049937
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 52991835
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95060689
5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 43075295
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 53046684

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (CID 95060728) is 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is Nc1c(-c2nnc(SCc3ccccc3F)n2C[C@H]2CCCO2)sc2ncccc12.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is WKJFCOPUWNUSQL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FN5OS2/c22-16-8-2-1-5-13(16)12-29-21-26-25-19(27(21)11-14-6-4-10-28-14)18-17(23)15-7-3-9-24-20(15)30-18/h1-3,5,7-9,14H,4,6,10-12,23H2/t14-/m1/s1.
What are the key properties of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 441.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 95060728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).