2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine

C22H23N5OS2 — CID 53046829

IUPAC2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESCc1ccccc1CSc1nnc(-c2sc3ncccc3c2N)n1CC1CCCO1
InChIInChI=1S/C22H23N5OS2/c1-14-6-2-3-7-15(14)13-29-22-26-25-20(27(22)12-16-8-5-11-28-16)19-18(23)17-9-4-10-24-21(17)30-19/h2-4,6-7,9-10,16H,5,8,11-13,23H2,1H3
InChIKeyUBMCTWZNEXFPKS-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.92
Rot. Bonds6

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

2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (PubChem CID 53046829) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
PubChem CID53046829
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC Name2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
SMILESCc1ccccc1CSc1nnc(-c2sc3ncccc3c2N)n1CC1CCCO1
InChIInChI=1S/C22H23N5OS2/c1-14-6-2-3-7-15(14)13-29-22-26-25-20(27(22)12-16-8-5-11-28-16)19-18(23)17-9-4-10-24-21(17)30-19/h2-4,6-7,9-10,16H,5,8,11-13,23H2,1H3
InChIKeyUBMCTWZNEXFPKS-UHFFFAOYSA-N
XLogP4.92
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
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
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 43075295
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine (CID 53046829) is 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is Cc1ccccc1CSc1nnc(-c2sc3ncccc3c2N)n1CC1CCCO1.
What is the InChIKey of 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is UBMCTWZNEXFPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-14-6-2-3-7-15(14)13-29-22-26-25-20(27(22)12-16-8-5-11-28-16)19-18(23)17-9-4-10-24-21(17)30-19/h2-4,6-7,9-10,16H,5,8,11-13,23H2,1H3.
What are the key properties of 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine?
2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 437.59 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 53046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).