2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

C21H21N5OS2 — CID 95060699

IUPAC2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(-c2nnc(SCc3ccccc3)n2C[C@@H]2CCCO2)sc2ncccc12
InChIInChI=1S/C21H21N5OS2/c22-17-16-9-4-10-23-20(16)29-18(17)19-24-25-21(26(19)12-15-8-5-11-27-15)28-13-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13,22H2/t15-/m0/s1
InChIKeyUXOJOUTTXXVECT-HNNXBMFYSA-N
MW423.57 g/mol
LogP4.61
Rot. Bonds6

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

2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (PubChem CID 95060699) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
PubChem CID95060699
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(-c2nnc(SCc3ccccc3)n2C[C@@H]2CCCO2)sc2ncccc12
InChIInChI=1S/C21H21N5OS2/c22-17-16-9-4-10-23-20(16)29-18(17)19-24-25-21(26(19)12-15-8-5-11-27-15)28-13-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13,22H2/t15-/m0/s1
InChIKeyUXOJOUTTXXVECT-HNNXBMFYSA-N
XLogP4.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 95060728
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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 52991835
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-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95060689
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
2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 53046769
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089700
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 98166869

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (CID 95060699) is 2-[5-benzylsulfanyl-4-[[(2S)-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-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is Nc1c(-c2nnc(SCc3ccccc3)n2C[C@@H]2CCCO2)sc2ncccc12.
What is the InChIKey of 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is UXOJOUTTXXVECT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c22-17-16-9-4-10-23-20(16)29-18(17)19-24-25-21(26(19)12-15-8-5-11-27-15)28-13-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13,22H2/t15-/m0/s1.
What are the key properties of 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 423.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 95060699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).